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Sample records for denatured state ensemble

  1. "Cooperative collapse" of the denatured state revealed through Clausius-Clapeyron analysis of protein denaturation phase diagrams.

    Science.gov (United States)

    Tischer, Alexander; Machha, Venkata R; Rösgen, Jörg; Auton, Matthew

    2018-02-19

    Protein phase diagrams have a unique potential to identify the presence of additional thermodynamic states even when non-2-state character is not readily apparent from the experimental observables used to follow protein unfolding transitions. Two-state analysis of the von Willebrand factor A3 domain has previously revealed a discrepancy in the calorimetric enthalpy obtained from thermal unfolding transitions as compared with Gibbs-Helmholtz analysis of free energies obtained from the Linear Extrapolation Method (Tischer and Auton, Prot Sci 2013; 22(9):1147-60). We resolve this thermodynamic conundrum using a Clausius-Clapeyron analysis of the urea-temperature phase diagram that defines how ΔH and the urea m-value interconvert through the slope of c m versus T, (∂cm/∂T)=ΔH/(mT). This relationship permits the calculation of ΔH at low temperature from m-values obtained through iso-thermal urea denaturation and high temperature m-values from ΔH obtained through iso-urea thermal denaturation. Application of this equation uncovers sigmoid transitions in both cooperativity parameters as temperature is increased. Such residual thermal cooperativity of ΔH and the m-value confirms the presence of an additional state which is verified to result from a cooperative phase transition between urea-expanded and thermally-compact denatured states. Comparison of the equilibria between expanded and compact denatured ensembles of disulfide-intact and carboxyamidated A3 domains reveals that introducing a single disulfide crosslink does not affect the presence of the additional denatured state. It does, however, make a small thermodynamically favorable free energy (∼-13 ± 1 kJ/mol) contribution to the cooperative denatured state collapse transition as temperature is raised and urea concentration is lowered. The thermodynamics of this "cooperative collapse" of the denatured state retain significant compensations between the enthalpy and entropy contributions to the overall

  2. Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding

    Science.gov (United States)

    Tischer, Alexander; Auton, Matthew

    2013-01-01

    We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea–temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea–temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of and that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions. PMID:23813497

  3. Fluctuating partially native-like topologies in the acid denatured ensemble of autolysis resistant HIV-1 protease.

    Science.gov (United States)

    Rout, Manoj Kumar; Hosur, Ramakrishna V

    2009-02-01

    Folding, in-vivo, starts from a denatured state and thus the nature of the denatured state would play an important role in directing the folding of a protein. We report here NMR characterization of the acid-denatured state of a mutant of HIV-1 protease, designed to prevent autolysis (Q7K, L33I, L63I) and to prevent cysteine oxidation (C67A and C95A). Secondary chemical shifts, TALOS analysis of chemical shifts and (15)N relaxation data (R(1), R(2), NOE) coupled with AABUF and hydrophobicity calculations, suggest formation of hydrophobic clusters and possibility of some partially native-like topologies in the acid denatured state of the protease. The structural and dynamics characteristics of the acid denatured PR seem to be considerably different from those of the guanidine or urea denatured states of some variants of PR. These would have implications for the folding and auto-processing of the enzyme in-vivo.

  4. Ion-ion interactions in the denatured state contribute to the stabilization of CutA1 proteins.

    Science.gov (United States)

    Yutani, Katsuhide; Matsuura, Yoshinori; Naitow, Hisashi; Joti, Yasumasa

    2018-05-16

    In order to elucidate features of the denatured state ensembles that exist in equilibrium with the native state under physiological conditions, we performed 1.4-μs molecular dynamics (MD) simulations at 400 K and 450 K using the monomer subunits of three CutA1 mutants from Escherichia coli: an SH-free mutant (Ec0SH) with denaturation temperature (T d ) = 85.6 °C, a hydrophobic mutant (Ec0VV) with T d  = 113.3 °C, and an ionic mutant (Ec0VV_6) with T d  = 136.8 °C. The occupancy of salt bridges by the six substituted charged residues in Ec0VV_6 was 140.1% at 300 K and 89.5% at 450 K, indicating that even in the denatured state, salt bridge occupancy was high, approximately 60% of that at 300 K. From these results, we can infer that proteins from hyperthermophiles with a high ratio of charged residues are stabilized by a decrease in conformational entropy due to ion-ion interactions in the denatured state. The mechanism must be comparable to the stabilization conferred by disulfide bonds within a protein. This suggests that introduction of charged residues, to promote formation of salt bridges in the denatured state, would be a simple way to rationally design stability-enhanced mutants.

  5. Polarized ensembles of random pure states

    International Nuclear Information System (INIS)

    Cunden, Fabio Deelan; Facchi, Paolo; Florio, Giuseppe

    2013-01-01

    A new family of polarized ensembles of random pure states is presented. These ensembles are obtained by linear superposition of two random pure states with suitable distributions, and are quite manageable. We will use the obtained results for two purposes: on the one hand we will be able to derive an efficient strategy for sampling states from isopurity manifolds. On the other, we will characterize the deviation of a pure quantum state from separability under the influence of noise. (paper)

  6. Polarized ensembles of random pure states

    Science.gov (United States)

    Deelan Cunden, Fabio; Facchi, Paolo; Florio, Giuseppe

    2013-08-01

    A new family of polarized ensembles of random pure states is presented. These ensembles are obtained by linear superposition of two random pure states with suitable distributions, and are quite manageable. We will use the obtained results for two purposes: on the one hand we will be able to derive an efficient strategy for sampling states from isopurity manifolds. On the other, we will characterize the deviation of a pure quantum state from separability under the influence of noise.

  7. Probabilistic Determination of Native State Ensembles of Proteins

    DEFF Research Database (Denmark)

    Olsson, Simon; Vögeli, Beat Rolf; Cavalli, Andrea

    2014-01-01

    ensembles of proteins by the combination of physical force fields and experimental data through modern statistical methodology. As an example, we use NMR residual dipolar couplings to determine a native state ensemble of the extensively studied third immunoglobulin binding domain of protein G (GB3...

  8. Helical Propensity Affects the Conformational Properties of the Denatured State of Cytochrome c'.

    Science.gov (United States)

    Danielson, Travis A; Bowler, Bruce E

    2018-01-23

    Changing the helical propensity of a polypeptide sequence might be expected to affect the conformational properties of the denatured state of a protein. To test this hypothesis, alanines at positions 83 and 87 near the center of helix 3 of cytochrome c' from Rhodopseudomonas palustris were mutated to serine to decrease the stability of this helix. A set of 13 single histidine variants in the A83S/A87S background were prepared to permit assessment of the conformational properties of the denatured state using histidine-loop formation in 3 M guanidine hydrochloride. The data are compared with previous histidine-heme loop formation data for wild-type cytochrome c'. As expected, destabilization of helix 3 decreases the global stabilities of the histidine variants in the A83S/A87S background relative to the wild-type background. Loop stability versus loop size data yields a scaling exponent of 2.1 ± 0.2, similar to the value of 2.3 ± 0.2 obtained for wild-type cytochrome c'. However, the stabilities of all histidine-heme loops, which contain the helix 3 sequence segment, are increased in the A83S/A87S background compared to the wild-type background. Rate constants for histidine-heme loop breakage are similar for the wild-type and A83S/A87S variants. However, for histidine-heme loops that contain the helix 3 sequence segment, the rate constants for loop formation increase in the A83S/A87S background compared to the wild-type background. Thus, residual helical structure appears to stiffen the polypeptide chain slowing loop formation in the denatured state. The implications of these results for protein folding mechanisms are discussed. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  9. Denatured protein-coated docetaxel nanoparticles: Alterable drug state and cytosolic delivery.

    Science.gov (United States)

    Zhang, Li; Xiao, Qingqing; Wang, Yiran; Zhang, Chenshuang; He, Wei; Yin, Lifang

    2017-05-15

    Many lead compounds have a low solubility in water, which substantially hinders their clinical application. Nanosuspensions have been considered a promising strategy for the delivery of water-insoluble drugs. Here, denatured soy protein isolate (SPI)-coated docetaxel nanosuspensions (DTX-NS) were developed using an anti-solvent precipitation-ultrasonication method to improve the water-solubility of DTX, thus improving its intracellular delivery. DTX-NS, with a diameter of 150-250nm and drug-loading up to 18.18%, were successfully prepared by coating drug particles with SPI. Interestingly, the drug state of DTX-NS was alterable. Amorphous drug nanoparticles were obtained at low drug-loading, whereas at a high drug-loading, the DTX-NS drug was mainly present in the crystalline state. Moreover, DTX-NS could be internalized at high levels by cancer cells and enter the cytosol by lysosomal escape, enhancing cell cytotoxicity and apoptosis compared with free DTX. Taken together, denatured SPI has a strong stabilization effect on nanosuspensions, and the drug state in SPI-coated nanosuspensions is alterable by changing the drug-loading. Moreover, DTX-NS could achieve cytosolic delivery, generating enhanced cell cytotoxicity against cancer cells. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Generation of Exotic Quantum States of a Cold Atomic Ensemble

    DEFF Research Database (Denmark)

    Christensen, Stefan Lund

    Over the last decades quantum effects have become more and more controllable, leading to the implementations of various quantum information protocols. These protocols are all based on utilizing quantum correlation. In this thesis we consider how states of an atomic ensemble with such correlations...... can be created and characterized. First we consider a spin-squeezed state. This state is generated by performing quantum non-demolition measurements of the atomic population difference. We show a spectroscopically relevant noise reduction of -1.7dB, the ensemble is in a many-body entangled state...... — a nanofiber based light-atom interface. Using a dual-frequency probing method we measure and prepare an ensemble with a sub-Poissonian atom number distribution. This is a first step towards the implementation of more exotic quantum states....

  11. Fluorescence lifetime components reveal kinetic intermediate states upon equilibrium denaturation of carbonic anhydrase II.

    Science.gov (United States)

    Nemtseva, Elena V; Lashchuk, Olesya O; Gerasimova, Marina A; Melnik, Tatiana N; Nagibina, Galina S; Melnik, Bogdan S

    2017-12-21

    In most cases, intermediate states of multistage folding proteins are not 'visible' under equilibrium conditions but are revealed in kinetic experiments. Time-resolved fluorescence spectroscopy was used in equilibrium denaturation studies. The technique allows for detecting changes in the conformation and environment of tryptophan residues in different structural elements of carbonic anhydrase II which in its turn has made it possible to study the intermediate states of carbonic anhydrase II under equilibrium conditions. The results of equilibrium and kinetic experiments using wild-type bovine carbonic anhydrase II and its mutant form with the substitution of leucine for alanine at position 139 (L139A) were compared. The obtained lifetime components of intrinsic tryptophan fluorescence allowed for revealing that, the same as in kinetic experiments, under equilibrium conditions the unfolding of carbonic anhydrase II ensues through formation of intermediate states.

  12. Kohn-Sham Theory for Ground-State Ensembles

    International Nuclear Information System (INIS)

    Ullrich, C. A.; Kohn, W.

    2001-01-01

    An electron density distribution n(r) which can be represented by that of a single-determinant ground state of noninteracting electrons in an external potential v(r) is called pure-state v -representable (P-VR). Most physical electronic systems are P-VR. Systems which require a weighted sum of several such determinants to represent their density are called ensemble v -representable (E-VR). This paper develops formal Kohn-Sham equations for E-VR physical systems, using the appropriate coupling constant integration. It also derives local density- and generalized gradient approximations, and conditions and corrections specific to ensembles

  13. Detection of urea-induced internal denaturation of dsDNA using solid-state nanopores.

    Science.gov (United States)

    Singer, Alon; Kuhn, Heiko; Frank-Kamenetskii, Maxim; Meller, Amit

    2010-11-17

    The ability to detect and measure dsDNA thermal fluctuations is of immense importance in understanding the underlying mechanisms responsible for transcription and replication regulation. We describe here the ability of solid-state nanopores to detect sub-nanometer changes in DNA structure as a result of chemically enhanced thermal fluctuations. In this study, we investigate the subtle changes in the mean effective diameter of a dsDNA molecule with 3-5 nm solid-state nanopores as a function of urea concentration and the DNA's AT content. Our studies reveal an increase in the mean effective diameter of a DNA molecule of approximately 0.6 nm at 8.7 M urea. In agreement with the mechanism of DNA local denaturation, we observe a sigmoid dependence of these effects on urea concentration. We find that the translocation times in urea are markedly slower than would be expected if the dynamics were governed primarily by viscous effects. Furthermore, we find that the sensitivity of the nanopore is sufficient to statistically differentiate between DNA molecules of nearly identical lengths differing only in sequence and AT content when placed in 3.5 M urea. Our results demonstrate that nanopores can detect subtle structural changes and are thus a valuable tool for detecting differences in biomolecules' environment.

  14. Detection of urea-induced internal denaturation of dsDNA using solid-state nanopores

    International Nuclear Information System (INIS)

    Singer, Alon; Kuhn, Heiko; Frank-Kamenetskii, Maxim; Meller, Amit

    2010-01-01

    The ability to detect and measure dsDNA thermal fluctuations is of immense importance in understanding the underlying mechanisms responsible for transcription and replication regulation. We describe here the ability of solid-state nanopores to detect sub-nanometer changes in DNA structure as a result of chemically enhanced thermal fluctuations. In this study, we investigate the subtle changes in the mean effective diameter of a dsDNA molecule with 3-5 nm solid-state nanopores as a function of urea concentration and the DNA's AT content. Our studies reveal an increase in the mean effective diameter of a DNA molecule of approximately 0.6 nm at 8.7 M urea. In agreement with the mechanism of DNA local denaturation, we observe a sigmoid dependence of these effects on urea concentration. We find that the translocation times in urea are markedly slower than would be expected if the dynamics were governed primarily by viscous effects. Furthermore, we find that the sensitivity of the nanopore is sufficient to statistically differentiate between DNA molecules of nearly identical lengths differing only in sequence and AT content when placed in 3.5 M urea. Our results demonstrate that nanopores can detect subtle structural changes and are thus a valuable tool for detecting differences in biomolecules' environment.

  15. Generation of macroscopic singlet states in atomic ensembles

    Science.gov (United States)

    Tóth, Géza; Mitchell, Morgan W.

    2010-05-01

    We study squeezing of the spin uncertainties by quantum non-demolition (QND) measurement in non-polarized spin ensembles. Unlike the case of polarized ensembles, the QND measurements can be performed with negligible back-action, which allows, in principle, perfect spin squeezing as quantified by Tóth et al (2007 Phys. Rev. Lett. 99 250405). The generated spin states approach many-body singlet states and contain a macroscopic number of entangled particles even when individual spin is large. We introduce the Gaussian treatment of unpolarized spin states and use it to estimate the achievable spin squeezing for realistic experimental parameters. Our proposal might have applications for magnetometry with a high spatial resolution or quantum memories storing information in decoherence free subspaces.

  16. Structural and dynamical study about denatured states of yeast phosphoglycerate kinase by neutrons scattering and X-rays

    International Nuclear Information System (INIS)

    Receveur, V.

    1997-01-01

    During a long time, the neutron scattering and X-rays techniques have not been used for the studies bearing on the folding of proteins. The compactness and the globularness of a protein are two structural characteristics describing the denatured states and the intermediate states of folding, and the neutrons and x-rays scattering are probably the two techniques the most appropriate to give this kind of information; they are sensible to the spatial extent and to the molecules compactness, and to their general shape. For these three or four last years, the works using these techniques are increasing, giving precious knowledge on the different steps of folding and on the interactions stabilizing the denatured or intermediate states. This thesis falls into this category. (N.C.)

  17. Denatured states of yeast cytochrome c induced by heat and guanidinium chloride are structurally and thermodynamically different.

    Science.gov (United States)

    Zaidi, Sobia; Haque, Md Anzarul; Ubaid-Ullah, Shah; Prakash, Amresh; Hassan, Md Imtaiyaz; Islam, Asimul; Batra, Janendra K; Ahmad, Faizan

    2017-05-01

    A sequence alignment of mammalian cytochromes c with yeast iso-1-cytochrome c (y-cyt-c) shows that the yeast protein contains five extra N-terminal residues. We have been interested in understanding the question: What is the role of these five extra N-terminal residues in folding and stability of the protein? To answer this question we have prepared five deletants of y-cyt-c by sequentially removing these extra residues. During our studies on the wild type (WT) protein and its deletants, we observed that the amount of secondary structure in the guanidinium chloride (GdmCl)-induced denatured (D) state of each protein is different from that of the heat-induced denatured (H) state. This finding is confirmed by the observation of an additional cooperative transition curve of optical properties between H and D states on the addition of different concentrations of GdmCl to the already heat denatured WT y-cyt-c and its deletants at pH 6.0 and 68°C. For each protein, analysis of transition curves representing processes, native (N) state ↔ D state, N state ↔ H state, and H state ↔ D state, was done to obtain Gibbs free energy changes associated with all the three processes. This analysis showed that, for each protein, thermodynamic cycle accommodates Gibbs free energies associated with transitions between N and D states, N and H states, and H and D states, the characteristics required for a thermodynamic function. All these experimental observations have been supported by our molecular dynamics simulation studies.

  18. Girsanov reweighting for path ensembles and Markov state models

    Science.gov (United States)

    Donati, L.; Hartmann, C.; Keller, B. G.

    2017-06-01

    The sensitivity of molecular dynamics on changes in the potential energy function plays an important role in understanding the dynamics and function of complex molecules. We present a method to obtain path ensemble averages of a perturbed dynamics from a set of paths generated by a reference dynamics. It is based on the concept of path probability measure and the Girsanov theorem, a result from stochastic analysis to estimate a change of measure of a path ensemble. Since Markov state models (MSMs) of the molecular dynamics can be formulated as a combined phase-space and path ensemble average, the method can be extended to reweight MSMs by combining it with a reweighting of the Boltzmann distribution. We demonstrate how to efficiently implement the Girsanov reweighting in a molecular dynamics simulation program by calculating parts of the reweighting factor "on the fly" during the simulation, and we benchmark the method on test systems ranging from a two-dimensional diffusion process and an artificial many-body system to alanine dipeptide and valine dipeptide in implicit and explicit water. The method can be used to study the sensitivity of molecular dynamics on external perturbations as well as to reweight trajectories generated by enhanced sampling schemes to the original dynamics.

  19. Atom lasers, coherent states, and coherence II. Maximally robust ensembles of pure states

    International Nuclear Information System (INIS)

    Wiseman, H.M.; Vaccaro, John A.

    2002-01-01

    As discussed in the preceding paper [Wiseman and Vaccaro, preceding paper, Phys. Rev. A 65, 043605 (2002)], the stationary state of an optical or atom laser far above threshold is a mixture of coherent field states with random phase, or, equivalently, a Poissonian mixture of number states. We are interested in which, if either, of these descriptions of ρ ss as a stationary ensemble of pure states, is more natural. In the preceding paper we concentrated upon the question of whether descriptions such as these are physically realizable (PR). In this paper we investigate another relevant aspect of these ensembles, their robustness. A robust ensemble is one for which the pure states that comprise it survive relatively unchanged for a long time under the system evolution. We determine numerically the most robust ensembles as a function of the parameters in the laser model: the self-energy χ of the bosons in the laser mode, and the excess phase noise ν. We find that these most robust ensembles are PR ensembles, or similar to PR ensembles, for all values of these parameters. In the ideal laser limit (ν=χ=0), the most robust states are coherent states. As the phase noise or phase dispersion is increased through ν or the self-interaction of the bosons χ, respectively, the most robust states become more and more amplitude squeezed. We find scaling laws for these states, and give analytical derivations for them. As the phase diffusion or dispersion becomes so large that the laser output is no longer quantum coherent, the most robust states become so squeezed that they cease to have a well-defined coherent amplitude. That is, the quantum coherence of the laser output is manifest in the most robust PR ensemble being an ensemble of states with a well-defined coherent amplitude. This lends support to our approach of regarding robust PR ensembles as the most natural description of the state of the laser mode. It also has interesting implications for atom lasers in particular

  20. Thermodynamic state ensemble models of cis-regulation.

    Directory of Open Access Journals (Sweden)

    Marc S Sherman

    Full Text Available A major goal in computational biology is to develop models that accurately predict a gene's expression from its surrounding regulatory DNA. Here we present one class of such models, thermodynamic state ensemble models. We describe the biochemical derivation of the thermodynamic framework in simple terms, and lay out the mathematical components that comprise each model. These components include (1 the possible states of a promoter, where a state is defined as a particular arrangement of transcription factors bound to a DNA promoter, (2 the binding constants that describe the affinity of the protein-protein and protein-DNA interactions that occur in each state, and (3 whether each state is capable of transcribing. Using these components, we demonstrate how to compute a cis-regulatory function that encodes the probability of a promoter being active. Our intention is to provide enough detail so that readers with little background in thermodynamics can compose their own cis-regulatory functions. To facilitate this goal, we also describe a matrix form of the model that can be easily coded in any programming language. This formalism has great flexibility, which we show by illustrating how phenomena such as competition between transcription factors and cooperativity are readily incorporated into these models. Using this framework, we also demonstrate that Michaelis-like functions, another class of cis-regulatory models, are a subset of the thermodynamic framework with specific assumptions. By recasting Michaelis-like functions as thermodynamic functions, we emphasize the relationship between these models and delineate the specific circumstances representable by each approach. Application of thermodynamic state ensemble models is likely to be an important tool in unraveling the physical basis of combinatorial cis-regulation and in generating formalisms that accurately predict gene expression from DNA sequence.

  1. Heterogeneity of equilibrium molten globule state of cytochrome c induced by weak salt denaturants under physiological condition.

    Directory of Open Access Journals (Sweden)

    Hamidur Rahaman

    Full Text Available While many proteins are recognized to undergo folding via intermediate(s, the heterogeneity of equilibrium folding intermediate(s along the folding pathway is less understood. In our present study, FTIR spectroscopy, far- and near-UV circular dichroism (CD, ANS and tryptophan fluorescence, near IR absorbance spectroscopy and dynamic light scattering (DLS were used to study the structural and thermodynamic characteristics of the native (N, denatured (D and intermediate state (X of goat cytochorme c (cyt-c induced by weak salt denaturants (LiBr, LiCl and LiClO4 at pH 6.0 and 25°C. The LiBr-induced denaturation of cyt-c measured by Soret absorption (Δε400 and CD ([θ]409, is a three-step process, N ↔ X ↔ D. It is observed that the X state obtained along the denaturation pathway of cyt-c possesses common structural and thermodynamic characteristics of the molten globule (MG state. The MG state of cyt-c induced by LiBr is compared for its structural and thermodynamic parameters with those found in other solvent conditions such as LiCl, LiClO4 and acidic pH. Our observations suggest: (1 that the LiBr-induced MG state of cyt-c retains the native Met80-Fe(III axial bond and Trp59-propionate interactions; (2 that LiBr-induced MG state of cyt-c is more compact retaining the hydrophobic interactions in comparison to the MG states induced by LiCl, LiClO4 and 0.5 M NaCl at pH 2.0; and (3 that there exists heterogeneity of equilibrium intermediates along the unfolding pathway of cyt-c as highly ordered (X1, classical (X2 and disordered (X3, i.e., D ↔ X3 ↔ X2 ↔ X1 ↔ N.

  2. Structural and dynamical study about denatured states of yeast phosphoglycerate kinase by neutrons scattering and X-rays; Etude structurale et dynamique des etats denatures de la phosphoglycerate kinase de levure par diffusion des neutrons et des rayons X

    Energy Technology Data Exchange (ETDEWEB)

    Receveur, V

    1997-04-28

    During a long time, the neutron scattering and X-rays techniques have not been used for the studies bearing on the folding of proteins. The compactness and the globularness of a protein are two structural characteristics describing the denatured states and the intermediate states of folding, and the neutrons and x-rays scattering are probably the two techniques the most appropriate to give this kind of information; they are sensible to the spatial extent and to the molecules compactness, and to their general shape. For these three or four last years, the works using these techniques are increasing, giving precious knowledge on the different steps of folding and on the interactions stabilizing the denatured or intermediate states. This thesis falls into this category. (N.C.).

  3. Conductor and Ensemble Performance Expressivity and State Festival Ratings

    Science.gov (United States)

    Price, Harry E.; Chang, E. Christina

    2005-01-01

    This study is the second in a series examining the relationship between conducting and ensemble performance. The purpose was to further examine the associations among conductor, ensemble performance expressivity, and festival ratings. Participants were asked to rate the expressivity of video-only conducting and parallel audio-only excerpts from a…

  4. Residue-specific description of non-native transient structures in the ensemble of acid-denatured structures of the all-beta protein c-src SH3

    DEFF Research Database (Denmark)

    Rösner, Heike I; Poulsen, Flemming Martin

    2010-01-01

    -src loop to the third beta-strand, exhibited an apparent helicity of nearly 45%. Furthermore, the RT loop and the diverging turn appeared to adopt non-native-like helical conformations. Interestingly, none of the residues found in transient helical conformations exhibited significant varphi-values [Riddle......Secondary chemical shift analysis has been used to characterize the unfolded state of acid-denatured c-src SH3. Even though native c-src SH3 adopts an all-beta fold, we found evidence of transient helicity in regions corresponding to native loops. In particular, residues 40-46, connecting the n...

  5. Fidelity estimation between two finite ensembles of unknown pure equatorial qubit states

    Energy Technology Data Exchange (ETDEWEB)

    Siomau, Michael, E-mail: siomau@physi.uni-heidelberg.de [Physikalisches Institut, Heidelberg Universitaet, D-69120 Heidelberg (Germany); Department of Theoretical Physics, Belarussian State University, 220030 Minsk (Belarus)

    2011-09-05

    Suppose, we are given two finite ensembles of pure qubit states, so that the qubits in each ensemble are prepared in identical (but unknown for us) states lying on the equator of the Bloch sphere. What is the best strategy to estimate fidelity between these two finite ensembles of qubit states? We discuss three possible strategies for the fidelity estimation. We show that the best strategy includes two stages: a specific unitary transformation on two ensembles and state estimation of the output states of this transformation. -- Highlights: → We search for the best strategy for the fidelity estimation. → A measurement-based, a cloning-based and a unified strategies are considered. → The last strategy includes a specific unitary transformation and state estimation. → The unified strategy is shown to be the best among the three.

  6. NMR backbone resonance assignments of the prodomain variants of BDNF in the urea denatured state.

    Science.gov (United States)

    Wang, Jing; Bains, Henrietta; Anastasia, Agustin; Bracken, Clay

    2018-04-01

    Brain derived neurotrophic factor (BDNF) is a member of the neurotrophin family of proteins which plays a central role in neuronal survival, growth, plasticity and memory. A single Val66Met variant has been identified in the prodomain of human BDNF that is associated with anxiety, depression and memory disorders. The structural differences within the full-length prodomain Val66 and Met66 isoforms could shed light on the mechanism of action of the Met66 and its impact on the development of neuropsychiatric-associated disorders. In the present study, we report the backbone 1 H, 13 C, and 15 N NMR assignments of both full-length Val66 and Met66 prodomains in the presence of 2 M urea. These conditions were utilized to suppress residual structure and aid subsequent native state structural investigations aimed at mapping and identifying variant-dependent conformational differences under native-state conditions.

  7. Origins of protein denatured state compactness and hydrophobic clustering in aqueous urea: inferences from nonpolar potentials of mean force.

    Science.gov (United States)

    Shimizu, Seishi; Chan, Hue Sun

    2002-12-01

    Free energies of pairwise hydrophobic association are simulated in aqueous solutions of urea at concentrations ranging from 0-8 M. Consistent with the expectation that hydrophobic interactions are weakened by urea, the association of relatively large nonpolar solutes is destabilized by urea. However, the association of two small methane-sized nonpolar solutes in water has the opposite tendency of being slightly strengthened by the addition of urea. Such size effects and the dependence of urea-induced stability changes on the configuration of nonpolar solutes are not predicted by solvent accessible surface area approaches based on energetic parameters derived from bulk-phase solubilities of model compounds. Thus, to understand hydrophobic interactions in proteins, it is not sufficient to rely solely on transfer experiment data that effectively characterize a single nonpolar solute in an aqueous environment but not the solvent-mediated interactions among two or more nonpolar solutes. We find that the m-values for the rate of change of two-methane association free energy with respect to urea concentration is a dramatically nonmonotonic function of the spatial separation between the two methanes, with a distance-dependent profile similar to the corresponding two-methane heat capacity of association in pure water. Our results rationalize the persistence of residual hydrophobic contacts in some proteins at high urea concentrations and explain why the heat capacity signature (DeltaC(P)) of a compact denatured state can be similar to DeltaC(P) values calculated by assuming an open random-coil-like unfolded state. Copyright 2002 Wiley-Liss, Inc.

  8. Mechanisms of appearance of amplitude and phase chimera states in ensembles of nonlocally coupled chaotic systems

    Science.gov (United States)

    Bogomolov, Sergey A.; Slepnev, Andrei V.; Strelkova, Galina I.; Schöll, Eckehard; Anishchenko, Vadim S.

    2017-02-01

    We explore the bifurcation transition from coherence to incoherence in ensembles of nonlocally coupled chaotic systems. It is firstly shown that two types of chimera states, namely, amplitude and phase, can be found in a network of coupled logistic maps, while only amplitude chimera states can be observed in a ring of continuous-time chaotic systems. We reveal a bifurcation mechanism by analyzing the evolution of space-time profiles and the coupling function with varying coupling coefficient and formulate the necessary and sufficient conditions for realizing the chimera states in the ensembles.

  9. 1H, 15N and 13C assignments of domain 5 of Dictyostelium discoideum gelation factor (ABP-120) in its native and 8M urea-denatured states.

    Science.gov (United States)

    Hsu, Shang-Te Danny; Cabrita, Lisa D; Christodoulou, John; Dobson, Christopher M

    2009-06-01

    The gelation factor from Dictyostelium discoideum (ABP-120) is an actin binding protein consisting of six immunoglobulin (Ig) domains in the C-terminal rod domain. We have recently used the pair of domains 5 and 6 of ABP-120 as a model system for studying multi-domain nascent chain folding on the ribosome. Here we present the NMR assignments of domain 5 in its native and 8M urea-denatured states.

  10. Sampling the Denatured State of Polypeptides in Water, Urea, and Guanidine Chloride to Strict Equilibrium Conditions with the Help of Massively Parallel Computers.

    Science.gov (United States)

    Meloni, Roberto; Camilloni, Carlo; Tiana, Guido

    2014-02-11

    The denatured state of polypeptides and proteins, stabilized by chemical denaturants like urea and guanidine chloride, displays residual secondary structure when studied by nuclear-magnetic-resonance spectroscopy. However, these experimental techniques are weakly sensitive, and thus molecular-dynamics simulations can be useful to complement the experimental findings. To sample the denatured state, we made use of massively-parallel computers and of a variant of the replica exchange algorithm, in which the different branches, connected with unbiased replicas, favor the formation and disruption of local secondary structure. The algorithm is applied to the second hairpin of GB1 in water, in urea, and in guanidine chloride. We show with the help of different criteria that the simulations converge to equilibrium. It results that urea and guanidine chloride, besides inducing some polyproline-II structure, have different effect on the hairpin. Urea disrupts completely the native region and stabilizes a state which resembles a random coil, while guanidine chloride has a milder effect.

  11. Dynamic and structural study of neocarzinostatin native and denatured states, by differential microcalorimetry, optical spectroscopies and X-ray and neutron scattering

    International Nuclear Information System (INIS)

    Russo, Daniela

    2000-01-01

    A structural and dynamic characterization of proteins denatured states is essential to the understanding of mechanisms which control proteins folding. It is in this framework that this study has been undertaken in taking as model the neocarzinostatin globular protein. It is formed with seven cell-layers which form a barrel pattern maintained by two bi-sulfur bonds. A full characterization of native and denatured states, both from structural and dynamic point of view, has been implemented with several techniques able to bring data at different levels. During the experiments, ncs has been stabilized by temperature and by the use of a chaotropic agent: the guanidinium chloride (gdmcl). Small angle x-ray and neutron scattering have allowed us to obtain data on the variation of the protein compactness in terms of gdmcl temperature and concentration. The diffusion spectra show that ncs loses completely its globular structure above 80 C or in presence of about 5 m of gdmcl. Temperature and concentration of half denaturation are tm= 70 C and cm=3.5 m (in heavy water), respectively. Spectra analysis of strongly denatured protein has allowed us to obtain values of its chain length and of its persistence length which are in agreement with those theoretically estimated. Experiments have been carried out too to measure the radius of gyration to zero concentration and the second virial coefficient of the solution in order to estimate the interactions between the molecules. A full characterization has been performed in terms of gdmcl temperature and concentration by fluorescence and circular dichroism. These two techniques reveal the variations of the local three-dimensional structure and secondary structure of the protein respectively. Microcalorimetry measurements have shown that thermal denaturation of ncs is completely reversible and has been used to measure the enthalpy variation during the transition. At last, it has been possible to study ncs intramolecular dynamics in

  12. Quantitative assessments of the distinct contributions of polypeptide backbone amides versus sidechain groups to chain expansion via chemical denaturation

    Science.gov (United States)

    Holehouse, Alex S.; Garai, Kanchan; Lyle, Nicholas; Vitalis, Andreas; Pappu, Rohit V.

    2015-01-01

    In aqueous solutions with high concentrations of chemical denaturants such as urea and guanidinium chloride (GdmCl) proteins expand to populate heterogeneous conformational ensembles. These denaturing environments are thought to be good solvents for generic protein sequences because properties of conformational distributions align with those of canonical random coils. Previous studies showed that water is a poor solvent for polypeptide backbones and therefore backbones form collapsed globular structures in aqueous solvents. Here, we ask if polypeptide backbones can intrinsically undergo the requisite chain expansion in aqueous solutions with high concentrations of urea and GdmCl. We answer this question using a combination of molecular dynamics simulations and fluorescence correlation spectroscopy. We find that the degree of backbone expansion is minimal in aqueous solutions with high concentrations denaturants. Instead, polypeptide backbones sample conformations that are denaturant-specific mixtures of coils and globules, with a persistent preference for globules. Therefore, typical denaturing environments cannot be classified as good solvents for polypeptide backbones. How then do generic protein sequences expand in denaturing environments? To answer this question, we investigated the effects of sidechains using simulations of two archetypal sequences with amino acid compositions that are mixtures of charged, hydrophobic, and polar groups. We find that sidechains lower the effective concentration of backbone amides in water leading to an intrinsic expansion of polypeptide backbones in the absence of denaturants. Additional dilution of the effective concentration of backbone amides is achieved through preferential interactions with denaturants. These effects lead to conformational statistics in denaturing environments that are congruent with those of canonical random coils. Our results highlight the role of sidechain-mediated interactions as determinants of the

  13. Single DNA denaturation and bubble dynamics

    DEFF Research Database (Denmark)

    Metzler, Ralf; Ambjörnsson, Tobias; Hanke, Andreas

    2009-01-01

    While the Watson-Crick double-strand is the thermodynamically stable state of DNA in a wide range of temperature and salt conditions, even at physiological conditions local denaturation bubbles may open up spontaneously due to thermal activation. By raising the ambient temperature, titration......, or by external forces in single molecule setups bubbles proliferate until full denaturation of the DNA occurs. Based on the Poland-Scheraga model we investigate both the equilibrium transition of DNA denaturation and the dynamics of the denaturation bubbles with respect to recent single DNA chain experiments...... for situations below, at, and above the denaturation transition. We also propose a new single molecule setup based on DNA constructs with two bubble zones to measure the bubble coalescence and extract the physical parameters relevant to DNA breathing. Finally we consider the interplay between denaturation...

  14. Single DNA denaturation and bubble dynamics

    International Nuclear Information System (INIS)

    Metzler, Ralf; Ambjoernsson, Tobias; Hanke, Andreas; Fogedby, Hans C

    2009-01-01

    While the Watson-Crick double-strand is the thermodynamically stable state of DNA in a wide range of temperature and salt conditions, even at physiological conditions local denaturation bubbles may open up spontaneously due to thermal activation. By raising the ambient temperature, titration, or by external forces in single molecule setups bubbles proliferate until full denaturation of the DNA occurs. Based on the Poland-Scheraga model we investigate both the equilibrium transition of DNA denaturation and the dynamics of the denaturation bubbles with respect to recent single DNA chain experiments for situations below, at, and above the denaturation transition. We also propose a new single molecule setup based on DNA constructs with two bubble zones to measure the bubble coalescence and extract the physical parameters relevant to DNA breathing. Finally we consider the interplay between denaturation bubbles and selectively single-stranded DNA binding proteins.

  15. Quasideterministic generation of maximally entangled states of two mesoscopic atomic ensembles by adiabatic quantum feedback

    International Nuclear Information System (INIS)

    Di Lisi, Antonio; De Siena, Silvio; Illuminati, Fabrizio; Vitali, David

    2005-01-01

    We introduce an efficient, quasideterministic scheme to generate maximally entangled states of two atomic ensembles. The scheme is based on quantum nondemolition measurements of total atomic populations and on adiabatic quantum feedback conditioned by the measurements outputs. The high efficiency of the scheme is tested and confirmed numerically for ideal photodetection as well as in the presence of losses

  16. Bullying Victimization among Music Ensemble and Theatre Students in the United States

    Science.gov (United States)

    Elpus, Kenneth; Carter, Bruce Allen

    2016-01-01

    The purpose of this study was to analyze the prevalence of reported school victimization through physical, verbal, social/relational, and cyberbullying aggression among music ensemble and theatre students in the middle and high schools of the United States as compared to their peers involved in other school-based activities. We analyzed nationally…

  17. Chimera states in an ensemble of linearly locally coupled bistable oscillators

    Science.gov (United States)

    Shchapin, D. S.; Dmitrichev, A. S.; Nekorkin, V. I.

    2017-11-01

    Chimera states in a system with linear local connections have been studied. The system is a ring ensemble of analog bistable self-excited oscillators with a resistive coupling. It has been shown that the existence of chimera states is not due to the nonidentity of oscillators and noise, which is always present in real experiments, but is due to the nonlinear dynamics of the system on invariant tori with various dimensions.

  18. Fock-state view of weak-value measurements and implementation with photons and atomic ensembles

    International Nuclear Information System (INIS)

    Simon, Christoph; Polzik, Eugene S.

    2011-01-01

    Weak measurements in combination with postselection can give rise to a striking amplification effect (related to a large ''weak value''). We show that this effect can be understood by viewing the initial state of the pointer as the ground state of a fictional harmonic oscillator. This perspective clarifies the relationship between the weak-value regime and other measurement techniques and inspires a proposal to implement fully quantum weak-value measurements combining photons and atomic ensembles.

  19. Denatured fuel cycles

    International Nuclear Information System (INIS)

    Till, C.E.

    1979-01-01

    This paper traces the history of the denatured fuel concept and discusses the characteristics of fuel cycles based on the concept. The proliferation resistance of denatured fuel cycles, the reactor types they involve, and the limitations they place on energy generation potential are discussed. The paper concludes with some remarks on the outlook for such cycles

  20. A One-Step-Ahead Smoothing-Based Joint Ensemble Kalman Filter for State-Parameter Estimation of Hydrological Models

    KAUST Repository

    El Gharamti, Mohamad; Ait-El-Fquih, Boujemaa; Hoteit, Ibrahim

    2015-01-01

    The ensemble Kalman filter (EnKF) recursively integrates field data into simulation models to obtain a better characterization of the model’s state and parameters. These are generally estimated following a state-parameters joint augmentation

  1. Symmetric minimally entangled typical thermal states for canonical and grand-canonical ensembles

    Science.gov (United States)

    Binder, Moritz; Barthel, Thomas

    2017-05-01

    Based on the density matrix renormalization group (DMRG), strongly correlated quantum many-body systems at finite temperatures can be simulated by sampling over a certain class of pure matrix product states (MPS) called minimally entangled typical thermal states (METTS). When a system features symmetries, these can be utilized to substantially reduce MPS computation costs. It is conceptually straightforward to simulate canonical ensembles using symmetric METTS. In practice, it is important to alternate between different symmetric collapse bases to decrease autocorrelations in the Markov chain of METTS. To this purpose, we introduce symmetric Fourier and Haar-random block bases that are efficiently mixing. We also show how grand-canonical ensembles can be simulated efficiently with symmetric METTS. We demonstrate these approaches for spin-1 /2 X X Z chains and discuss how the choice of the collapse bases influences autocorrelations as well as the distribution of measurement values and, hence, convergence speeds.

  2. Temporal intermittency and the lifetime of chimera states in ensembles of nonlocally coupled chaotic oscillators

    Science.gov (United States)

    Semenova, N. I.; Strelkova, G. I.; Anishchenko, V. S.; Zakharova, A.

    2017-06-01

    We describe numerical results for the dynamics of networks of nonlocally coupled chaotic maps. Switchings in time between amplitude and phase chimera states have been first established and studied. It has been shown that in autonomous ensembles, a nonstationary regime of switchings has a finite lifetime and represents a transient process towards a stationary regime of phase chimera. The lifetime of the nonstationary switching regime can be increased to infinity by applying short-term noise perturbations.

  3. A Review of Mine Rescue Ensembles for Underground Coal Mining in the United States.

    Science.gov (United States)

    Kilinc, F Selcen; Monaghan, William D; Powell, Jeffrey B

    The mining industry is among the top ten industries nationwide with high occupational injury and fatality rates, and mine rescue response may be considered one of the most hazardous activities in mining operations. In the aftermath of an underground mine fire, explosion or water inundation, specially equipped and trained teams have been sent underground to fight fires, rescue entrapped miners, test atmospheric conditions, investigate the causes of the disaster, or recover the dead. Special personal protective ensembles are used by the team members to improve the protection of rescuers against the hazards of mine rescue and recovery. Personal protective ensembles used by mine rescue teams consist of helmet, cap lamp, hood, gloves, protective clothing, boots, kneepads, facemask, breathing apparatus, belt, and suspenders. While improved technology such as wireless warning and communication systems, lifeline pulleys, and lighted vests have been developed for mine rescuers over the last 100 years, recent research in this area of personal protective ensembles has been minimal due to the trending of reduced exposure of rescue workers. In recent years, the exposure of mine rescue teams to hazardous situations has been changing. However, it is vital that members of the teams have the capability and proper protection to immediately respond to a wide range of hazardous situations. Currently, there are no minimum requirements, best practice documents, or nationally recognized consensus standards for protective clothing used by mine rescue teams in the United States (U.S.). The following review provides a summary of potential issues that can be addressed by rescue teams and industry to improve potential exposures to rescue team members should a disaster situation occur. However, the continued trending in the mining industry toward non-exposure to potential hazards for rescue workers should continue to be the primary goal. To assist in continuing this trend, the mining industry

  4. Resonance assignment of disordered protein with repetitive and overlapping sequence using combinatorial approach reveals initial structural propensities and local restrictions in the denatured state

    Energy Technology Data Exchange (ETDEWEB)

    Malik, Nikita; Kumar, Ashutosh, E-mail: askutoshk@iitb.ac.in [Indian Institute of Technology Bombay, Department of Bioscience and Bioengineering (India)

    2016-09-15

    NMR resonance assignment of intrinsically disordered proteins poses a challenge because of the limited dispersion of amide proton chemical shifts. This becomes even more complex with the increase in the size of the system. Residue specific selective labeling/unlabeling experiments have been used to resolve the overlap, but require multiple sample preparations. Here, we demonstrate an assignment strategy requiring only a single sample of uniformly labeled {sup 13}C,{sup 15}N-protein. We have used a combinatorial approach, involving 3D-HNN, CC(CO)NH and 2D-MUSIC, which allowed us to assign a denatured centromeric protein Cse4 of 229 residues. Further, we show that even the less sensitive experiments, when used in an efficient manner can lead to the complete assignment of a complex system without the use of specialized probes in a relatively short time frame. The assignment of the amino acids discloses the presence of local structural propensities even in the denatured state accompanied by restricted motion in certain regions that provides insights into the early folding events of the protein.

  5. Resonance assignment of disordered protein with repetitive and overlapping sequence using combinatorial approach reveals initial structural propensities and local restrictions in the denatured state

    International Nuclear Information System (INIS)

    Malik, Nikita; Kumar, Ashutosh

    2016-01-01

    NMR resonance assignment of intrinsically disordered proteins poses a challenge because of the limited dispersion of amide proton chemical shifts. This becomes even more complex with the increase in the size of the system. Residue specific selective labeling/unlabeling experiments have been used to resolve the overlap, but require multiple sample preparations. Here, we demonstrate an assignment strategy requiring only a single sample of uniformly labeled "1"3C,"1"5N-protein. We have used a combinatorial approach, involving 3D-HNN, CC(CO)NH and 2D-MUSIC, which allowed us to assign a denatured centromeric protein Cse4 of 229 residues. Further, we show that even the less sensitive experiments, when used in an efficient manner can lead to the complete assignment of a complex system without the use of specialized probes in a relatively short time frame. The assignment of the amino acids discloses the presence of local structural propensities even in the denatured state accompanied by restricted motion in certain regions that provides insights into the early folding events of the protein.

  6. Steady state ensembles of thermal radiation in a layered media with a constant heat flux

    International Nuclear Information System (INIS)

    Budaev, Bair V.; Bogy, David B.

    2013-01-01

    This paper describes steady-state ensembles of thermally excited electromagnetic radiation in nano-scale layered media with a constant non-vanishing heat flux across the layers. It is shown that Planck's law of thermal radiation, the principle of equivalence, and the laws of wave propagation in layered media, imply that in order for the ensemble of thermally excited electromagnetic fields to exist in a medium consisting of a stack of layers between two half-space, the net heat flux across the layers must exceed a certain threshold that is determined by the temperatures of the half spaces and by the reflective properties of the entire structure. The obtained results provide a way for estimating the radiative heat transfer coefficient of nano-scale layered structures. (copyright 2013 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  7. Insights into signal transduction by a hybrid FixL: Denaturation study of on and off states of a multi-domain oxygen sensor.

    Science.gov (United States)

    Guimarães, Wellinson G; Gondim, Ana C S; Costa, Pedro Mikael da Silva; Gilles-Gonzalez, Marie-Alda; Lopes, Luiz G F; Carepo, Marta S P; Sousa, Eduardo H S

    2017-07-01

    FixL from Rhizobium etli (ReFixL) is a hybrid oxygen sensor protein. Signal transduction in ReFixL is effected by a switch off of the kinase activity on binding of an oxygen molecule to ferrous heme iron in another domain. Cyanide can also inhibit the kinase activity upon binding to the heme iron in the ferric state. The unfolding by urea of the purified full-length ReFixL in both active pentacoordinate form, met-FixL(Fe III ) and inactive cyanomet-FixL (Fe III -CN - ) form was monitored by UV-visible absorption spectroscopy, circular dichroism (CD) and fluorescence spectroscopy. The CD and UV-visible absorption spectroscopy revealed two states during unfolding, whereas fluorescence spectroscopy identified a three-state unfolding mechanism. The unfolding mechanism was not altered for the active compared to the inactive state; however, differences in the ΔG H2O were observed. According to the CD results, compared to cyanomet-FixL, met-FixL was more stable towards chemical denaturation by urea (7.2 vs 4.8kJmol -1 ). By contrast, electronic spectroscopy monitoring of the Soret band showed cyanomet-FixL to be more stable than met-FixL (18.5 versus 36.2kJmol -1 ). For the three-state mechanism exhibited by fluorescence, the ΔG H2O for both denaturation steps were higher for the active-state met-FixL than for cyanomet-FixL. The overall stability of met-FixL is higher in comparison to cyanomet-FixL suggesting a more compact protein in the active form. Nonetheless, hydrogen bonding by bound cyanide in the inactive state promotes the stability of the heme domain. This work supports a model of signal transduction by FixL that is likely shared by other heme-based sensors. Copyright © 2017 Elsevier Inc. All rights reserved.

  8. On the Generation of Random Ensembles of Qubits and Qutrits Computing Separability Probabilities for Fixed Rank States

    Directory of Open Access Journals (Sweden)

    Khvedelidze Arsen

    2018-01-01

    Full Text Available The generation of random mixed states is discussed, aiming for the computation of probabilistic characteristics of composite finite dimensional quantum systems. In particular, we consider the generation of random Hilbert-Schmidt and Bures ensembles of qubit and qutrit pairs and compute the corresponding probabilities to find a separable state among the states of a fixed rank.

  9. Minimum error discrimination for an ensemble of linearly independent pure states

    International Nuclear Information System (INIS)

    Singal, Tanmay; Ghosh, Sibasish

    2016-01-01

    Inspired by the work done by Belavkin (1975 Stochastics 1 315) and independently by Mochon, (2006 Phys. Rev. A 73 032328), we formulate the problem of minimum error discrimination (MED) of any ensemble of n linearly independent pure states by stripping the problem of its rotational covariance and retaining only the rotationally invariant aspect of the problem. This is done by embedding the optimal conditions in a matrix equality as well as matrix inequality. Employing the implicit function theorem in these conditions we get a set of first-order coupled ordinary nonlinear differential equations which can be used to drag the solution from an initial point (where solution is known) to another point (whose solution is sought). This way of obtaining the solution can be done through a simple Taylor series expansion and analytic continuation when required. Thus, we complete the work done by Belavkin and Mochon by ultimately leading their theory to a solution for the MED problem of linearly independent pure state ensembles. We also compare the computational complexity of our technique with the barrier-type interior point method of SDP and show that our technique is computationally as efficient as (actually, a bit more than) the SDP algorithm, with the added advantage of being much simpler to implement. (paper)

  10. Ensemble of Transition State Structures for the Cis-Trans Isomerization of N-Methylacetamide

    Energy Technology Data Exchange (ETDEWEB)

    Mantz, Yves A. [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Branduardi, Davide [Italian Inst. of Technology, Genoa (Italy); Bussi, Giovanni [Univ. of Modena and Reggio Emilia and INFM-CNR (Italy); Parrinello, Michele [ETH Zurich, Lugano (Switzerland). Dept. of Chemistry and Applied Biosciences

    2009-09-17

    The cis-trans isomerization of N-methylacetamide (NMA), a model peptidic fragment, is studied theoretically in vacuo and in explicit water solvent at 300 K using the metadynamics technique. The computed cis-trans free energy difference is very similar for NMA(g) and NMA(aq), in agreement with experimental measurements of population ratios and theoretical studies at 0 K. By exploiting the flexibility in the definition of a pair of recently introduced collective variables (Branduardi, D.; Gervasio, F. L.; Parrinello, M. J. Chem. Phys. 2007, 126, 054103), an ensemble of transition state structures is generated at finite temperature for both NMA(g) and NMA(aq), as verified by computing committor distribution functions. Ensemble members of NMA(g) are shown to have correlated values of the backbone dihedral angle and a second dihedral angle involving the amide hydrogen atom. The dynamical character of these structures is preserved in the presence of solvent, whose influence on the committor functions can be modeled using effective friction/noise terms.

  11. World Music Ensemble: Kulintang

    Science.gov (United States)

    Beegle, Amy C.

    2012-01-01

    As instrumental world music ensembles such as steel pan, mariachi, gamelan and West African drums are becoming more the norm than the exception in North American school music programs, there are other world music ensembles just starting to gain popularity in particular parts of the United States. The kulintang ensemble, a drum and gong ensemble…

  12. The Ensembl REST API: Ensembl Data for Any Language.

    Science.gov (United States)

    Yates, Andrew; Beal, Kathryn; Keenan, Stephen; McLaren, William; Pignatelli, Miguel; Ritchie, Graham R S; Ruffier, Magali; Taylor, Kieron; Vullo, Alessandro; Flicek, Paul

    2015-01-01

    We present a Web service to access Ensembl data using Representational State Transfer (REST). The Ensembl REST server enables the easy retrieval of a wide range of Ensembl data by most programming languages, using standard formats such as JSON and FASTA while minimizing client work. We also introduce bindings to the popular Ensembl Variant Effect Predictor tool permitting large-scale programmatic variant analysis independent of any specific programming language. The Ensembl REST API can be accessed at http://rest.ensembl.org and source code is freely available under an Apache 2.0 license from http://github.com/Ensembl/ensembl-rest. © The Author 2014. Published by Oxford University Press.

  13. Symmetric minimally entangled typical thermal states, grand-canonical ensembles, and the influence of the collapse bases

    Science.gov (United States)

    Binder, Moritz; Barthel, Thomas

    Based on DMRG, strongly correlated quantum many-body systems at finite temperatures can be simulated by sampling over a certain class of pure matrix product states (MPS) called minimally entangled typical thermal states (METTS). Here, we show how symmetries of the system can be exploited to considerably reduce computation costs in the METTS algorithm. While this is straightforward for the canonical ensemble, we introduce a modification of the algorithm to efficiently simulate the grand-canonical ensemble under utilization of symmetries. In addition, we construct novel symmetry-conserving collapse bases for the transitions in the Markov chain of METTS that improve the speed of convergence of the algorithm by reducing autocorrelations.

  14. The state of the art of flood forecasting - Hydrological Ensemble Prediction Systems

    Science.gov (United States)

    Thielen-Del Pozo, J.; Pappenberger, F.; Salamon, P.; Bogner, K.; Burek, P.; de Roo, A.

    2010-09-01

    Flood forecasting systems form a key part of ‘preparedness' strategies for disastrous floods and provide hydrological services, civil protection authorities and the public with information of upcoming events. Provided the warning leadtime is sufficiently long, adequate preparatory actions can be taken to efficiently reduce the impacts of the flooding. Because of the specific characteristics of each catchment, varying data availability and end-user demands, the design of the best flood forecasting system may differ from catchment to catchment. However, despite the differences in concept and data needs, there is one underlying issue that spans across all systems. There has been an growing awareness and acceptance that uncertainty is a fundamental issue of flood forecasting and needs to be dealt with at the different spatial and temporal scales as well as the different stages of the flood generating processes. Today, operational flood forecasting centres change increasingly from single deterministic forecasts to probabilistic forecasts with various representations of the different contributions of uncertainty. The move towards these so-called Hydrological Ensemble Prediction Systems (HEPS) in flood forecasting represents the state of the art in forecasting science, following on the success of the use of ensembles for weather forecasting (Buizza et al., 2005) and paralleling the move towards ensemble forecasting in other related disciplines such as climate change predictions. The use of HEPS has been internationally fostered by initiatives such as "The Hydrologic Ensemble Prediction Experiment" (HEPEX), created with the aim to investigate how best to produce, communicate and use hydrologic ensemble forecasts in hydrological short-, medium- und long term prediction of hydrological processes. The advantages of quantifying the different contributions of uncertainty as well as the overall uncertainty to obtain reliable and useful flood forecasts also for extreme events

  15. Development of Gridded Ensemble Precipitation and Temperature Datasets for the Contiguous United States Plus Hawai'i and Alaska

    Science.gov (United States)

    Newman, A. J.; Clark, M. P.; Nijssen, B.; Wood, A.; Gutmann, E. D.; Mizukami, N.; Longman, R. J.; Giambelluca, T. W.; Cherry, J.; Nowak, K.; Arnold, J.; Prein, A. F.

    2016-12-01

    Gridded precipitation and temperature products are inherently uncertain due to myriad factors. These include interpolation from a sparse observation network, measurement representativeness, and measurement errors. Despite this inherent uncertainty, uncertainty is typically not included, or is a specific addition to each dataset without much general applicability across different datasets. A lack of quantitative uncertainty estimates for hydrometeorological forcing fields limits their utility to support land surface and hydrologic modeling techniques such as data assimilation, probabilistic forecasting and verification. To address this gap, we have developed a first of its kind gridded, observation-based ensemble of precipitation and temperature at a daily increment for the period 1980-2012 over the United States (including Alaska and Hawaii). A longer, higher resolution version (1970-present, 1/16th degree) has also been implemented to support real-time hydrologic- monitoring and prediction in several regional US domains. We will present the development and evaluation of the dataset, along with initial applications of the dataset for ensemble data assimilation and probabilistic evaluation of high resolution regional climate model simulations. We will also present results on the new high resolution products for Alaska and Hawaii (2 km and 250 m respectively), to complete the first ensemble observation based product suite for the entire 50 states. Finally, we will present plans to improve the ensemble dataset, focusing on efforts to improve the methods used for station interpolation and ensemble generation, as well as methods to fuse station data with numerical weather prediction model output.

  16. Ensemble Kalman Filtering with a Divided State-Space Strategy for Coupled Data Assimilation Problems

    KAUST Repository

    Luo, Xiaodong

    2014-12-01

    This study considers the data assimilation problem in coupled systems, which consists of two components (subsystems) interacting with each other through certain coupling terms. A straightforward way to tackle the assimilation problem in such systems is to concatenate the states of the subsystems into one augmented state vector, so that a standard ensemble Kalman filter (EnKF) can be directly applied. This work presents a divided state-space estimation strategy, in which data assimilation is carried out with respect to each individual subsystem, involving quantities from the subsystem itself and correlated quantities from other coupled subsystems. On top of the divided state-space estimation strategy, the authors also consider the possibility of running the subsystems separately. Combining these two ideas, a few variants of the EnKF are derived. The introduction of these variants is mainly inspired by the current status and challenges in coupled data assimilation problems and thus might be of interest from a practical point of view. Numerical experiments with a multiscale Lorenz 96 model are conducted to evaluate the performance of these variants against that of the conventional EnKF. In addition, specific for coupled data assimilation problems, two prototypes of extensions of the presented methods are also developed in order to achieve a trade-offbetween efficiency and accuracy.

  17. Ensemble Kalman Filtering with a Divided State-Space Strategy for Coupled Data Assimilation Problems

    KAUST Repository

    Luo, Xiaodong; Hoteit, Ibrahim

    2014-01-01

    This study considers the data assimilation problem in coupled systems, which consists of two components (subsystems) interacting with each other through certain coupling terms. A straightforward way to tackle the assimilation problem in such systems is to concatenate the states of the subsystems into one augmented state vector, so that a standard ensemble Kalman filter (EnKF) can be directly applied. This work presents a divided state-space estimation strategy, in which data assimilation is carried out with respect to each individual subsystem, involving quantities from the subsystem itself and correlated quantities from other coupled subsystems. On top of the divided state-space estimation strategy, the authors also consider the possibility of running the subsystems separately. Combining these two ideas, a few variants of the EnKF are derived. The introduction of these variants is mainly inspired by the current status and challenges in coupled data assimilation problems and thus might be of interest from a practical point of view. Numerical experiments with a multiscale Lorenz 96 model are conducted to evaluate the performance of these variants against that of the conventional EnKF. In addition, specific for coupled data assimilation problems, two prototypes of extensions of the presented methods are also developed in order to achieve a trade-offbetween efficiency and accuracy.

  18. A Bayesian consistent dual ensemble Kalman filter for state-parameter estimation in subsurface hydrology

    KAUST Repository

    Ait-El-Fquih, Boujemaa; El Gharamti, Mohamad; Hoteit, Ibrahim

    2016-01-01

    Ensemble Kalman filtering (EnKF) is an efficient approach to addressing uncertainties in subsurface ground-water models. The EnKF sequentially integrates field data into simulation models to obtain a better characterization of the model's state and parameters. These are generally estimated following joint and dual filtering strategies, in which, at each assimilation cycle, a forecast step by the model is followed by an update step with incoming observations. The joint EnKF directly updates the augmented state-parameter vector, whereas the dual EnKF empirically employs two separate filters, first estimating the parameters and then estimating the state based on the updated parameters. To develop a Bayesian consistent dual approach and improve the state-parameter estimates and their consistency, we propose in this paper a one-step-ahead (OSA) smoothing formulation of the state-parameter Bayesian filtering problem from which we derive a new dual-type EnKF, the dual EnKF(OSA). Compared with the standard dual EnKF, it imposes a new update step to the state, which is shown to enhance the performance of the dual approach with almost no increase in the computational cost. Numerical experiments are conducted with a two-dimensional (2-D) synthetic groundwater aquifer model to investigate the performance and robustness of the proposed dual EnKFOSA, and to evaluate its results against those of the joint and dual EnKFs. The proposed scheme is able to successfully recover both the hydraulic head and the aquifer conductivity, providing further reliable estimates of their uncertainties. Furthermore, it is found to be more robust to different assimilation settings, such as the spatial and temporal distribution of the observations, and the level of noise in the data. Based on our experimental setups, it yields up to 25% more accurate state and parameter estimations than the joint and dual approaches.

  19. A Bayesian consistent dual ensemble Kalman filter for state-parameter estimation in subsurface hydrology

    KAUST Repository

    Ait-El-Fquih, Boujemaa

    2016-08-12

    Ensemble Kalman filtering (EnKF) is an efficient approach to addressing uncertainties in subsurface ground-water models. The EnKF sequentially integrates field data into simulation models to obtain a better characterization of the model\\'s state and parameters. These are generally estimated following joint and dual filtering strategies, in which, at each assimilation cycle, a forecast step by the model is followed by an update step with incoming observations. The joint EnKF directly updates the augmented state-parameter vector, whereas the dual EnKF empirically employs two separate filters, first estimating the parameters and then estimating the state based on the updated parameters. To develop a Bayesian consistent dual approach and improve the state-parameter estimates and their consistency, we propose in this paper a one-step-ahead (OSA) smoothing formulation of the state-parameter Bayesian filtering problem from which we derive a new dual-type EnKF, the dual EnKF(OSA). Compared with the standard dual EnKF, it imposes a new update step to the state, which is shown to enhance the performance of the dual approach with almost no increase in the computational cost. Numerical experiments are conducted with a two-dimensional (2-D) synthetic groundwater aquifer model to investigate the performance and robustness of the proposed dual EnKFOSA, and to evaluate its results against those of the joint and dual EnKFs. The proposed scheme is able to successfully recover both the hydraulic head and the aquifer conductivity, providing further reliable estimates of their uncertainties. Furthermore, it is found to be more robust to different assimilation settings, such as the spatial and temporal distribution of the observations, and the level of noise in the data. Based on our experimental setups, it yields up to 25% more accurate state and parameter estimations than the joint and dual approaches.

  20. Improved spin squeezing of an atomic ensemble through internal state control

    Science.gov (United States)

    Hemmer, Daniel; Montano, Enrique; Deutsch, Ivan; Jessen, Poul

    2016-05-01

    Squeezing of collective atomic spins is typically generated by quantum backaction from a QND measurement of the relevant spin component. In this scenario the degree of squeezing is determined by the measurement resolution relative to the quantum projection noise (QPN) of a spin coherent state (SCS). Greater squeezing can be achieved through optimization of the 3D geometry of probe and atom cloud, or by placing the atoms in an optical cavity. We explore here a complementary strategy that relies on quantum control of the large internal spin available in alkali atoms such as Cs. Using a combination of rf and uw magnetic fields, we coherently map the internal spins in our ensemble from the SCS (| f = 4, m = 4>) to a ``cat'' state which is an equal superposition of | f = 4, m = 4>and | f = 4, m = -4>. This increases QPN by a factor of 2 f = 8 relative to the SCS, and therefore the amount of backaction and spin-spin entanglement produced by our QND measurement. In a final step, squeezing generated in the cat state basis can be mapped back to the SCS basis, where it corresponds to increased squeezing of the physical spin. Our experiments suggest that up to 8dB of metrologically useful squeezing can be generated in this way, compared to ~ 3 dB in an otherwise identical experiment starting from a SCS.

  1. [Effects of redox state of disulfide bonds on the intrinsic fluorescence and denaturation of Trx-fused gibberellin-induced cysteine-rich protein from Gymnadnia conopsea].

    Science.gov (United States)

    Zhang, Teng; Feng, Juan; Li, Yang; Chen, Rui; Tang, Li-Xia; Pang, Xiao-Feng; Ren, Zheng-Long

    2010-02-01

    In the present paper, thioredoxin-fused gibberellin-induced cysteine-rich protein from Gymnadnia conopsea, desigated as Trx-GcGASA and expressed prokaryotically, was purified and identified by using Ni(2+) -NTA affinity chromatography column and SDS-PAGE, and then its intrinsic fluorescence was investigated in the absence and presence of dithiothreitol (DTT), oxidized glutathione (GSSG), peroxide and guanidine hydrochloride (GdnHCl) by means of steady-state fluorescence spectroscopic methods. It was found that (1) at the neutral pH Trx-GcGASA had maximum fluorescence emission at 305 nm following excitation at different wavelengths varying from 250 to 280 nm, which was ascribed to the fluorescence emission from tyrosine residues. (2) The reduction of disulphide bonds lead to the changes in the relative fluorescence intensity between tyrosine and tryptophan residues from 0.7 to 1.8. (3) Both Tyr and Trp residues underwent 12%-21% decrease in fluorescence intensity with the addition of 0.5 mmol x L(-1) GSSG or 5 mmol x L(-1) peroxide. The latter was roughly consistent with the antioxidative activity reported in vivo. (4) No matter whether 1 mmol x L(-1) DTT was absent or present, the fusion protein could not be fully unfolded with lambda(max) Trx-GcGASA experienced GdnHCl-induced denaturation process, and the unfolding equilibrium curve could be well fitted by using two-state model, giving the Gibbs free energy change (deltaG) of 3.7 kJ x mol(-1). However, it was not the case for reduced Trx-GcGASA protein. The aforementioned experimental results will not only provide some guides to investigate the effects of fusion partner Trx on the unfolding thermodynamics, kinetics and refolding process of Trx-GcGASA, but also will be useful for further studies on the strucuture of GA-induced cysteine-rich protein with the help of spectroscopic methods.

  2. Generating maximally-path-entangled number states in two spin ensembles coupled to a superconducting flux qubit

    Science.gov (United States)

    Maleki, Yusef; Zheltikov, Aleksei M.

    2018-01-01

    An ensemble of nitrogen-vacancy (NV) centers coupled to a circuit QED device is shown to enable an efficient, high-fidelity generation of high-N00N states. Instead of first creating entanglement and then increasing the number of entangled particles N , our source of high-N00N states first prepares a high-N Fock state in one of the NV ensembles and then entangles it to the rest of the system. With such a strategy, high-N N00N states can be generated in just a few operational steps with an extraordinary fidelity. Once prepared, such a state can be stored over a longer period of time due to the remarkably long coherence time of NV centers.

  3. Dual states estimation of a subsurface flow-transport coupled model using ensemble Kalman filtering

    KAUST Repository

    El Gharamti, Mohamad

    2013-10-01

    Modeling the spread of subsurface contaminants requires coupling a groundwater flow model with a contaminant transport model. Such coupling may provide accurate estimates of future subsurface hydrologic states if essential flow and contaminant data are assimilated in the model. Assuming perfect flow, an ensemble Kalman filter (EnKF) can be used for direct data assimilation into the transport model. This is, however, a crude assumption as flow models can be subject to many sources of uncertainty. If the flow is not accurately simulated, contaminant predictions will likely be inaccurate even after successive Kalman updates of the contaminant model with the data. The problem is better handled when both flow and contaminant states are concurrently estimated using the traditional joint state augmentation approach. In this paper, we introduce a dual estimation strategy for data assimilation into a one-way coupled system by treating the flow and the contaminant models separately while intertwining a pair of distinct EnKFs, one for each model. The presented strategy only deals with the estimation of state variables but it can also be used for state and parameter estimation problems. This EnKF-based dual state-state estimation procedure presents a number of novel features: (i) it allows for simultaneous estimation of both flow and contaminant states in parallel; (ii) it provides a time consistent sequential updating scheme between the two models (first flow, then transport); (iii) it simplifies the implementation of the filtering system; and (iv) it yields more stable and accurate solutions than does the standard joint approach. We conducted synthetic numerical experiments based on various time stepping and observation strategies to evaluate the dual EnKF approach and compare its performance with the joint state augmentation approach. Experimental results show that on average, the dual strategy could reduce the estimation error of the coupled states by 15% compared with the

  4. Efficient Ensemble State-Parameters Estimation Techniques in Ocean Ecosystem Models: Application to the North Atlantic

    Science.gov (United States)

    El Gharamti, M.; Bethke, I.; Tjiputra, J.; Bertino, L.

    2016-02-01

    Given the recent strong international focus on developing new data assimilation systems for biological models, we present in this comparative study the application of newly developed state-parameters estimation tools to an ocean ecosystem model. It is quite known that the available physical models are still too simple compared to the complexity of the ocean biology. Furthermore, various biological parameters remain poorly unknown and hence wrong specifications of such parameters can lead to large model errors. Standard joint state-parameters augmentation technique using the ensemble Kalman filter (Stochastic EnKF) has been extensively tested in many geophysical applications. Some of these assimilation studies reported that jointly updating the state and the parameters might introduce significant inconsistency especially for strongly nonlinear models. This is usually the case for ecosystem models particularly during the period of the spring bloom. A better handling of the estimation problem is often carried out by separating the update of the state and the parameters using the so-called Dual EnKF. The dual filter is computationally more expensive than the Joint EnKF but is expected to perform more accurately. Using a similar separation strategy, we propose a new EnKF estimation algorithm in which we apply a one-step-ahead smoothing to the state. The new state-parameters estimation scheme is derived in a consistent Bayesian filtering framework and results in separate update steps for the state and the parameters. Unlike the classical filtering path, the new scheme starts with an update step and later a model propagation step is performed. We test the performance of the new smoothing-based schemes against the standard EnKF in a one-dimensional configuration of the Norwegian Earth System Model (NorESM) in the North Atlantic. We use nutrients profile (up to 2000 m deep) data and surface partial CO2 measurements from Mike weather station (66o N, 2o E) to estimate

  5. Ensemble Kalman Filtering with Residual Nudging: An Extension to State Estimation Problems with Nonlinear Observation Operators

    KAUST Repository

    Luo, Xiaodong

    2014-10-01

    The ensemble Kalman filter (EnKF) is an efficient algorithm for many data assimilation problems. In certain circumstances, however, divergence of the EnKF might be spotted. In previous studies, the authors proposed an observation-space-based strategy, called residual nudging, to improve the stability of the EnKF when dealing with linear observation operators. The main idea behind residual nudging is to monitor and, if necessary, adjust the distances (misfits) between the real observations and the simulated ones of the state estimates, in the hope that by doing so one may be able to obtain better estimation accuracy. In the present study, residual nudging is extended and modified in order to handle nonlinear observation operators. Such extension and modification result in an iterative filtering framework that, under suitable conditions, is able to achieve the objective of residual nudging for data assimilation problems with nonlinear observation operators. The 40-dimensional Lorenz-96 model is used to illustrate the performance of the iterative filter. Numerical results show that, while a normal EnKF may diverge with nonlinear observation operators, the proposed iterative filter remains stable and leads to reasonable estimation accuracy under various experimental settings.

  6. Wigner Function:from Ensemble Average of Density Operator to Its One Matrix Element in Entangled Pure States

    Institute of Scientific and Technical Information of China (English)

    FAN Hong-Yi

    2002-01-01

    We show that the Wigner function W = Tr(△ρ) (an ensemble average of the density operator ρ, △ is theWigner operator) can be expressed as a matrix element of ρ in the entangled pure states. In doing so, converting fromquantum master equations to time-evolution equation of the Wigner functions seems direct and concise. The entangledstates are defined in the enlarged Fock space with a fictitious freedom.

  7. Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states

    Science.gov (United States)

    Alam, Md. Mehboob; Deur, Killian; Knecht, Stefan; Fromager, Emmanuel

    2017-11-01

    The extrapolation technique of Savin [J. Chem. Phys. 140, 18A509 (2014)], which was initially applied to range-separated ground-state-density-functional Hamiltonians, is adapted in this work to ghost-interaction-corrected (GIC) range-separated ensemble density-functional theory (eDFT) for excited states. While standard extrapolations rely on energies that decay as μ-2 in the large range-separation-parameter μ limit, we show analytically that (approximate) range-separated GIC ensemble energies converge more rapidly (as μ-3) towards their pure wavefunction theory values (μ → +∞ limit), thus requiring a different extrapolation correction. The purpose of such a correction is to further improve on the convergence and, consequently, to obtain more accurate excitation energies for a finite (and, in practice, relatively small) μ value. As a proof of concept, we apply the extrapolation method to He and small molecular systems (viz., H2, HeH+, and LiH), thus considering different types of excitations such as Rydberg, charge transfer, and double excitations. Potential energy profiles of the first three and four singlet Σ+ excitation energies in HeH+ and H2, respectively, are studied with a particular focus on avoided crossings for the latter. Finally, the extraction of individual state energies from the ensemble energy is discussed in the context of range-separated eDFT, as a perspective.

  8. Denaturing gradient gel electrophoresis

    International Nuclear Information System (INIS)

    Kocherginskaya, S.A.; Cann, I.K.O.; Mackie, R.I.

    2005-01-01

    It is worthwhile considering that only some 30 species make up the bulk of the bacterial population in human faeces at any one time based on the classical cultivation-based approach. The situation in the rumen is similar. Thus, it is practical to focus on specific groups of interest within the complex community. These may be the predominant or the most active species, specific physiological groups or readily identifiable (genetic) clusters of phylogenetically related organisms. Several 16S rDNA fingerprinting techniques can be invaluable for selecting and monitoring sequences or phylogenetic groups of interest and are described below. Over the past few decades, considerable attention was focussed on the identification of pure cultures of microbes on the basis of genetic polymorphisms of DNA encoding rRNA such as ribotyping, amplified fragment length polymorphism and randomly amplified polymorphic DNA. However, many of these methods require prior cultivation and are less suitable for use in analysis of complex mixed populations although important in describing cultivated microbial diversity in molecular terms. Much less attention was given to molecular characterization of complex communities. In particular, research into diversity and community structure over time has been revolutionized by the advent of molecular fingerprinting techniques for complex communities. Denaturing or temperature gradient gel electrophoresis (DGGE/TGGE) methods have been successfully applied to the analysis of human, pig, cattle, dog and rodent intestinal populations

  9. Evaluations of high-resolution dynamically downscaled ensembles over the contiguous United States Climate Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Zobel, Zachary; Wang, Jiali; Wuebbles, Donald J.; Kotamarthi, V. Rao

    2018-02-01

    This study uses Weather Research and Forecast (WRF) model to evaluate the performance of six dynamical downscaled decadal historical simulations with 12-km resolution for a large domain (7200 x 6180 km) that covers most of North America. The initial and boundary conditions are from three global climate models (GCMs) and one reanalysis data. The GCMs employed in this study are the Geophysical Fluid Dynamics Laboratory Earth System Model with Generalized Ocean Layer Dynamics component, Community Climate System Model, version 4, and the Hadley Centre Global Environment Model, version 2-Earth System. The reanalysis data is from the National Centers for Environmental Prediction-US. Department of Energy Reanalysis II. We analyze the effects of bias correcting, the lateral boundary conditions and the effects of spectral nudging. We evaluate the model performance for seven surface variables and four upper atmospheric variables based on their climatology and extremes for seven subregions across the United States. The results indicate that the simulation’s performance depends on both location and the features/variable being tested. We find that the use of bias correction and/or nudging is beneficial in many situations, but employing these when running the RCM is not always an improvement when compared to the reference data. The use of an ensemble mean and median leads to a better performance in measuring the climatology, while it is significantly biased for the extremes, showing much larger differences than individual GCM driven model simulations from the reference data. This study provides a comprehensive evaluation of these historical model runs in order to make informed decisions when making future projections.

  10. High-Resolution Dynamical Downscaling Ensemble Projections of Future Extreme Temperature Distributions for the United States

    Science.gov (United States)

    Zobel, Zachary; Wang, Jiali; Wuebbles, Donald J.; Kotamarthi, V. Rao

    2017-12-01

    The aim of this study is to examine projections of extreme temperatures over the continental United States (CONUS) for the 21st century using an ensemble of high spatial resolution dynamically downscaled model simulations with different boundary conditions. The downscaling uses the Weather Research and Forecast model at a spatial resolution of 12 km along with outputs from three different Coupled Model Intercomparison Project Phase 5 global climate models that provide boundary conditions under two different future greenhouse gas (GHG) concentration trajectories. The results from two decadal-length time slices (2045-2054 and 2085-2094) are compared with a historical decade (1995-2004). Probability density functions of daily maximum/minimum temperatures are analyzed over seven climatologically cohesive regions of the CONUS. The impacts of different boundary conditions as well as future GHG concentrations on extreme events such as heat waves and days with temperature higher than 95°F are also investigated. The results show that the intensity of extreme warm temperature in future summer is significantly increased, while the frequency of extreme cold temperature in future winter decreases. The distribution of summer daily maximum temperature experiences a significant warm-side shift and increased variability, while the distribution of winter daily minimum temperature is projected to have a less significant warm-side shift with decreased variability. Using "business-as-usual" scenario, 5-day heat waves are projected to occur at least 5-10 times per year in most CONUS and ≥95°F days will increase by 1-2 months by the end of the century.

  11. Evaluations of high-resolution dynamically downscaled ensembles over the contiguous United States

    Science.gov (United States)

    Zobel, Zachary; Wang, Jiali; Wuebbles, Donald J.; Kotamarthi, V. Rao

    2018-02-01

    This study uses Weather Research and Forecast (WRF) model to evaluate the performance of six dynamical downscaled decadal historical simulations with 12-km resolution for a large domain (7200 × 6180 km) that covers most of North America. The initial and boundary conditions are from three global climate models (GCMs) and one reanalysis data. The GCMs employed in this study are the Geophysical Fluid Dynamics Laboratory Earth System Model with Generalized Ocean Layer Dynamics component, Community Climate System Model, version 4, and the Hadley Centre Global Environment Model, version 2-Earth System. The reanalysis data is from the National Centers for Environmental Prediction-US. Department of Energy Reanalysis II. We analyze the effects of bias correcting, the lateral boundary conditions and the effects of spectral nudging. We evaluate the model performance for seven surface variables and four upper atmospheric variables based on their climatology and extremes for seven subregions across the United States. The results indicate that the simulation's performance depends on both location and the features/variable being tested. We find that the use of bias correction and/or nudging is beneficial in many situations, but employing these when running the RCM is not always an improvement when compared to the reference data. The use of an ensemble mean and median leads to a better performance in measuring the climatology, while it is significantly biased for the extremes, showing much larger differences than individual GCM driven model simulations from the reference data. This study provides a comprehensive evaluation of these historical model runs in order to make informed decisions when making future projections.

  12. A One-Step-Ahead Smoothing-Based Joint Ensemble Kalman Filter for State-Parameter Estimation of Hydrological Models

    KAUST Repository

    El Gharamti, Mohamad

    2015-11-26

    The ensemble Kalman filter (EnKF) recursively integrates field data into simulation models to obtain a better characterization of the model’s state and parameters. These are generally estimated following a state-parameters joint augmentation strategy. In this study, we introduce a new smoothing-based joint EnKF scheme, in which we introduce a one-step-ahead smoothing of the state before updating the parameters. Numerical experiments are performed with a two-dimensional synthetic subsurface contaminant transport model. The improved performance of the proposed joint EnKF scheme compared to the standard joint EnKF compensates for the modest increase in the computational cost.

  13. Ensemble support vector machine classification of dementia using structural MRI and mini-mental state examination.

    Science.gov (United States)

    Sørensen, Lauge; Nielsen, Mads

    2018-05-15

    The International Challenge for Automated Prediction of MCI from MRI data offered independent, standardized comparison of machine learning algorithms for multi-class classification of normal control (NC), mild cognitive impairment (MCI), converting MCI (cMCI), and Alzheimer's disease (AD) using brain imaging and general cognition. We proposed to use an ensemble of support vector machines (SVMs) that combined bagging without replacement and feature selection. SVM is the most commonly used algorithm in multivariate classification of dementia, and it was therefore valuable to evaluate the potential benefit of ensembling this type of classifier. The ensemble SVM, using either a linear or a radial basis function (RBF) kernel, achieved multi-class classification accuracies of 55.6% and 55.0% in the challenge test set (60 NC, 60 MCI, 60 cMCI, 60 AD), resulting in a third place in the challenge. Similar feature subset sizes were obtained for both kernels, and the most frequently selected MRI features were the volumes of the two hippocampal subregions left presubiculum and right subiculum. Post-challenge analysis revealed that enforcing a minimum number of selected features and increasing the number of ensemble classifiers improved classification accuracy up to 59.1%. The ensemble SVM outperformed single SVM classifications consistently in the challenge test set. Ensemble methods using bagging and feature selection can improve the performance of the commonly applied SVM classifier in dementia classification. This resulted in competitive classification accuracies in the International Challenge for Automated Prediction of MCI from MRI data. Copyright © 2018 Elsevier B.V. All rights reserved.

  14. Microwave-enhanced folding and denaturation of globular proteins

    DEFF Research Database (Denmark)

    Bohr, Henrik; Bohr, Jakob

    2000-01-01

    It is shown that microwave irradiation can affect the kinetics of the folding process of some globular proteins, especially beta-lactoglobulin. At low temperature the folding from the cold denatured phase of the protein is enhanced, while at a higher temperature the denaturation of the protein from...... its folded state is enhanced. In the latter case, a negative temperature gradient is needed for the denaturation process, suggesting that the effects of the microwaves are nonthermal. This supports the notion that coherent topological excitations can exist in proteins. The application of microwaves...

  15. Hysteresis in pressure-driven DNA denaturation.

    Directory of Open Access Journals (Sweden)

    Enrique Hernández-Lemus

    Full Text Available In the past, a great deal of attention has been drawn to thermal driven denaturation processes. In recent years, however, the discovery of stress-induced denaturation, observed at the one-molecule level, has revealed new insights into the complex phenomena involved in the thermo-mechanics of DNA function. Understanding the effect of local pressure variations in DNA stability is thus an appealing topic. Such processes as cellular stress, dehydration, and changes in the ionic strength of the medium could explain local pressure changes that will affect the molecular mechanics of DNA and hence its stability. In this work, a theory that accounts for hysteresis in pressure-driven DNA denaturation is proposed. We here combine an irreversible thermodynamic approach with an equation of state based on the Poisson-Boltzmann cell model. The latter one provides a good description of the osmotic pressure over a wide range of DNA concentrations. The resulting theoretical framework predicts, in general, the process of denaturation and, in particular, hysteresis curves for a DNA sequence in terms of system parameters such as salt concentration, density of DNA molecules and temperature in addition to structural and configurational states of DNA. Furthermore, this formalism can be naturally extended to more complex situations, for example, in cases where the host medium is made up of asymmetric salts or in the description of the (helical-like charge distribution along the DNA molecule. Moreover, since this study incorporates the effect of pressure through a thermodynamic analysis, much of what is known from temperature-driven experiments will shed light on the pressure-induced melting issue.

  16. Thermal and chemical denaturation of Bacillus circulans xylanase: A biophysical chemistry laboratory module.

    Science.gov (United States)

    Raabe, Richard; Gentile, Lisa

    2008-11-01

    A number of institutions have been, or are in the process of, modifying their biochemistry major to include some emphasis on the quantitative physical chemistry of biomolecules. Sometimes this is done as a replacement for part for the entire physical chemistry requirement, while at other institutions this is incorporated as a component into the traditional two-semester biochemistry series. The latter is the model used for biochemistry and molecular biology majors at the University of Richmond, whose second semester of biochemistry is a course entitled Proteins: Structure, Function, and Biophysics. What is described herein is a protein thermodynamics laboratory module, using the protein Bacillus circulans xylanase, which reinforces many lecture concepts, including: (i) the denatured (D) state ensemble of a protein can be different, depending on how it was populated; (ii) intermediate states may be detected by some spectroscopic techniques but not by others; (iii) the use and assumptions of the van't Hoff approach to calculate ΔH(o) , ΔS(o) , and ΔG(o) (T) for thermal protein unfolding transitions; and (iv) the use and assumptions of an approach that allows determination of the Gibb's free energy of a protein unfolding transition based on the linear dependence of ΔG(o) on the concentration of denaturant used. This module also requires students to design their own experimental protocols and spend time in the primary literature, both important parts of an upper division lab. Copyright © 2008 International Union of Biochemistry and Molecular Biology, Inc.

  17. Refining Markov state models for conformational dynamics using ensemble-averaged data and time-series trajectories

    Science.gov (United States)

    Matsunaga, Y.; Sugita, Y.

    2018-06-01

    A data-driven modeling scheme is proposed for conformational dynamics of biomolecules based on molecular dynamics (MD) simulations and experimental measurements. In this scheme, an initial Markov State Model (MSM) is constructed from MD simulation trajectories, and then, the MSM parameters are refined using experimental measurements through machine learning techniques. The second step can reduce the bias of MD simulation results due to inaccurate force-field parameters. Either time-series trajectories or ensemble-averaged data are available as a training data set in the scheme. Using a coarse-grained model of a dye-labeled polyproline-20, we compare the performance of machine learning estimations from the two types of training data sets. Machine learning from time-series data could provide the equilibrium populations of conformational states as well as their transition probabilities. It estimates hidden conformational states in more robust ways compared to that from ensemble-averaged data although there are limitations in estimating the transition probabilities between minor states. We discuss how to use the machine learning scheme for various experimental measurements including single-molecule time-series trajectories.

  18. Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom

    International Nuclear Information System (INIS)

    Oliveira, L.N.; Gross, E.K.U.; Kohn, W.

    1988-01-01

    The two density-functional methods of calculating excitation energies proposed in the preceding paper, combined with the recently formulated quasi-local-density approximation for the equiensemble exchange-correlation energy functional [W. Kohn, Phys. Rev. A 34, 737 (1986)], are applied to the He atom. Although the splittings between nearly degenerate levels with different angular momenta are badly overestimated, in both approaches the averages over angular momentum and spin of the experimental excitation energies measured from the ionization threshold are reproduced within a few percent. The computed self-consistent ensemble-averaged densities and the Kohn-Sham potentials associated with them are discussed

  19. Ensemble Methods

    Science.gov (United States)

    Re, Matteo; Valentini, Giorgio

    2012-03-01

    Ensemble methods are statistical and computational learning procedures reminiscent of the human social learning behavior of seeking several opinions before making any crucial decision. The idea of combining the opinions of different "experts" to obtain an overall “ensemble” decision is rooted in our culture at least from the classical age of ancient Greece, and it has been formalized during the Enlightenment with the Condorcet Jury Theorem[45]), which proved that the judgment of a committee is superior to those of individuals, provided the individuals have reasonable competence. Ensembles are sets of learning machines that combine in some way their decisions, or their learning algorithms, or different views of data, or other specific characteristics to obtain more reliable and more accurate predictions in supervised and unsupervised learning problems [48,116]. A simple example is represented by the majority vote ensemble, by which the decisions of different learning machines are combined, and the class that receives the majority of “votes” (i.e., the class predicted by the majority of the learning machines) is the class predicted by the overall ensemble [158]. In the literature, a plethora of terms other than ensembles has been used, such as fusion, combination, aggregation, and committee, to indicate sets of learning machines that work together to solve a machine learning problem [19,40,56,66,99,108,123], but in this chapter we maintain the term ensemble in its widest meaning, in order to include the whole range of combination methods. Nowadays, ensemble methods represent one of the main current research lines in machine learning [48,116], and the interest of the research community on ensemble methods is witnessed by conferences and workshops specifically devoted to ensembles, first of all the multiple classifier systems (MCS) conference organized by Roli, Kittler, Windeatt, and other researchers of this area [14,62,85,149,173]. Several theories have been

  20. Measurement of the quantum superposition state of an imaging ensemble of photons prepared in orbital angular momentum states using a phase-diversity method

    International Nuclear Information System (INIS)

    Uribe-Patarroyo, Nestor; Alvarez-Herrero, Alberto; Belenguer, Tomas

    2010-01-01

    We propose the use of a phase-diversity technique to estimate the orbital angular momentum (OAM) superposition state of an ensemble of photons that passes through an optical system, proceeding from an extended object. The phase-diversity technique permits the estimation of the optical transfer function (OTF) of an imaging optical system. As the OTF is derived directly from the wave-front characteristics of the observed light, we redefine the phase-diversity technique in terms of a superposition of OAM states. We test this new technique experimentally and find coherent results among different tests, which gives us confidence in the estimation of the photon ensemble state. We find that this technique not only allows us to estimate the square of the amplitude of each OAM state, but also the relative phases among all states, thus providing complete information about the quantum state of the photons. This technique could be used to measure the OAM spectrum of extended objects in astronomy or in an optical communication scheme using OAM states. In this sense, the use of extended images could lead to new techniques in which the communication is further multiplexed along the field.

  1. NYYD Ensemble

    Index Scriptorium Estoniae

    2002-01-01

    NYYD Ensemble'i duost Traksmann - Lukk E.-S. Tüüri teosega "Symbiosis", mis on salvestatud ka hiljuti ilmunud NYYD Ensemble'i CDle. 2. märtsil Rakvere Teatri väikeses saalis ja 3. märtsil Rotermanni Soolalaos, kavas Tüür, Kaumann, Berio, Reich, Yun, Hauta-aho, Buckinx

  2. Ensemble averaged coherent state path integral for disordered bosons with a repulsive interaction (Derivation of mean field equations)

    International Nuclear Information System (INIS)

    Mieck, B.

    2007-01-01

    We consider bosonic atoms with a repulsive contact interaction in a trap potential for a Bose-Einstein condensation (BEC) and additionally include a random potential. The ensemble averages for two models of static (I) and dynamic (II) disorder are performed and investigated in parallel. The bosonic many body systems of the two disorder models are represented by coherent state path integrals on the Keldysh time contour which allow exact ensemble averages for zero and finite temperatures. These ensemble averages of coherent state path integrals therefore present alternatives to replica field theories or super-symmetric averaging techniques. Hubbard-Stratonovich transformations (HST) lead to two corresponding self-energies for the hermitian repulsive interaction and for the non-hermitian disorder-interaction. The self-energy of the repulsive interaction is absorbed by a shift into the disorder-self-energy which comprises as an element of a larger symplectic Lie algebra sp(4M) the self-energy of the repulsive interaction as a subalgebra (which is equivalent to the direct product of M x sp(2); 'M' is the number of discrete time intervals of the disorder-self-energy in the generating function). After removal of the remaining Gaussian integral for the self-energy of the repulsive interaction, the first order variations of the coherent state path integrals result in the exact mean field or saddle point equations, solely depending on the disorder-self-energy matrix. These equations can be solved by continued fractions and are reminiscent to the 'Nambu-Gorkov' Green function formalism in superconductivity because anomalous terms or pair condensates of the bosonic atoms are also included into the selfenergies. The derived mean field equations of the models with static (I) and dynamic (II) disorder are particularly applicable for BEC in d=3 spatial dimensions because of the singularity of the density of states at vanishing wavevector. However, one usually starts out from

  3. 27 CFR 19.456 - Adding denaturants.

    Science.gov (United States)

    2010-04-01

    ... proprietor shall submit a flow diagram of the intended process or method of adding denaturants. (Sec. 201... OF THE TREASURY LIQUORS DISTILLED SPIRITS PLANTS Denaturing Operations and Manufacture of Articles...

  4. The canonical ensemble redefined - 1: Formalism

    International Nuclear Information System (INIS)

    Venkataraman, R.

    1984-12-01

    For studying the thermodynamic properties of systems we propose an ensemble that lies in between the familiar canonical and microcanonical ensembles. We point out the transition from the canonical to microcanonical ensemble and prove from a comparative study that all these ensembles do not yield the same results even in the thermodynamic limit. An investigation of the coupling between two or more systems with these ensembles suggests that the state of thermodynamical equilibrium is a special case of statistical equilibrium. (author)

  5. Generating spin squeezing states and Greenberger-Horne-Zeilinger entanglement using a hybrid phonon-spin ensemble in diamond

    Science.gov (United States)

    Xia, Keyu; Twamley, Jason

    2016-11-01

    Quantum squeezing and entanglement of spins can be used to improve the sensitivity in quantum metrology. Here we propose a scheme to create collective coupling of an ensemble of spins to a mechanical vibrational mode actuated by an external magnetic field. We find an evolution time where the mechanical motion decouples from the spins, and the accumulated geometric phase yields a squeezing of 5.9 dB for 20 spins. We also show the creation of a Greenberger-Horne-Zeilinger spin state for 20 spins with a fidelity of ˜0.62 at cryogenic temperature. The numerical simulations show that the geometric-phase-based scheme is mostly immune to thermal mechanical noise.

  6. Ensembl 2004.

    Science.gov (United States)

    Birney, E; Andrews, D; Bevan, P; Caccamo, M; Cameron, G; Chen, Y; Clarke, L; Coates, G; Cox, T; Cuff, J; Curwen, V; Cutts, T; Down, T; Durbin, R; Eyras, E; Fernandez-Suarez, X M; Gane, P; Gibbins, B; Gilbert, J; Hammond, M; Hotz, H; Iyer, V; Kahari, A; Jekosch, K; Kasprzyk, A; Keefe, D; Keenan, S; Lehvaslaiho, H; McVicker, G; Melsopp, C; Meidl, P; Mongin, E; Pettett, R; Potter, S; Proctor, G; Rae, M; Searle, S; Slater, G; Smedley, D; Smith, J; Spooner, W; Stabenau, A; Stalker, J; Storey, R; Ureta-Vidal, A; Woodwark, C; Clamp, M; Hubbard, T

    2004-01-01

    The Ensembl (http://www.ensembl.org/) database project provides a bioinformatics framework to organize biology around the sequences of large genomes. It is a comprehensive and integrated source of annotation of large genome sequences, available via interactive website, web services or flat files. As well as being one of the leading sources of genome annotation, Ensembl is an open source software engineering project to develop a portable system able to handle very large genomes and associated requirements. The facilities of the system range from sequence analysis to data storage and visualization and installations exist around the world both in companies and at academic sites. With a total of nine genome sequences available from Ensembl and more genomes to follow, recent developments have focused mainly on closer integration between genomes and external data.

  7. 'Lazy' quantum ensembles

    International Nuclear Information System (INIS)

    Parfionov, George; Zapatrin, Roman

    2006-01-01

    We compare different strategies aimed to prepare an ensemble with a given density matrix ρ. Preparing the ensemble of eigenstates of ρ with appropriate probabilities can be treated as 'generous' strategy: it provides maximal accessible information about the state. Another extremity is the so-called 'Scrooge' ensemble, which is mostly stingy in sharing the information. We introduce 'lazy' ensembles which require minimal effort to prepare the density matrix by selecting pure states with respect to completely random choice. We consider two parties, Alice and Bob, playing a kind of game. Bob wishes to guess which pure state is prepared by Alice. His null hypothesis, based on the lack of any information about Alice's intention, is that Alice prepares any pure state with equal probability. Then, the average quantum state measured by Bob turns out to be ρ, and he has to make a new hypothesis about Alice's intention solely based on the information that the observed density matrix is ρ. The arising 'lazy' ensemble is shown to be the alternative hypothesis which minimizes type I error

  8. Ensembl 2017

    OpenAIRE

    Aken, Bronwen L.; Achuthan, Premanand; Akanni, Wasiu; Amode, M. Ridwan; Bernsdorff, Friederike; Bhai, Jyothish; Billis, Konstantinos; Carvalho-Silva, Denise; Cummins, Carla; Clapham, Peter; Gil, Laurent; Gir?n, Carlos Garc?a; Gordon, Leo; Hourlier, Thibaut; Hunt, Sarah E.

    2016-01-01

    Ensembl (www.ensembl.org) is a database and genome browser for enabling research on vertebrate genomes. We import, analyse, curate and integrate a diverse collection of large-scale reference data to create a more comprehensive view of genome biology than would be possible from any individual dataset. Our extensive data resources include evidence-based gene and regulatory region annotation, genome variation and gene trees. An accompanying suite of tools, infrastructure and programmatic access ...

  9. Ensemble Sampling

    OpenAIRE

    Lu, Xiuyuan; Van Roy, Benjamin

    2017-01-01

    Thompson sampling has emerged as an effective heuristic for a broad range of online decision problems. In its basic form, the algorithm requires computing and sampling from a posterior distribution over models, which is tractable only for simple special cases. This paper develops ensemble sampling, which aims to approximate Thompson sampling while maintaining tractability even in the face of complex models such as neural networks. Ensemble sampling dramatically expands on the range of applica...

  10. Canonical-ensemble state-averaged complete active space self-consistent field (SA-CASSCF) strategy for problems with more diabatic than adiabatic states: Charge-bond resonance in monomethine cyanines

    Energy Technology Data Exchange (ETDEWEB)

    Olsen, Seth, E-mail: seth.olsen@uq.edu.au [School of Mathematics and Physics, The University of Queensland, Brisbane QLD 4072 (Australia)

    2015-01-28

    This paper reviews basic results from a theory of the a priori classical probabilities (weights) in state-averaged complete active space self-consistent field (SA-CASSCF) models. It addresses how the classical probabilities limit the invariance of the self-consistency condition to transformations of the complete active space configuration interaction (CAS-CI) problem. Such transformations are of interest for choosing representations of the SA-CASSCF solution that are diabatic with respect to some interaction. I achieve the known result that a SA-CASSCF can be self-consistently transformed only within degenerate subspaces of the CAS-CI ensemble density matrix. For uniformly distributed (“microcanonical”) SA-CASSCF ensembles, self-consistency is invariant to any unitary CAS-CI transformation that acts locally on the ensemble support. Most SA-CASSCF applications in current literature are microcanonical. A problem with microcanonical SA-CASSCF models for problems with “more diabatic than adiabatic” states is described. The problem is that not all diabatic energies and couplings are self-consistently resolvable. A canonical-ensemble SA-CASSCF strategy is proposed to solve the problem. For canonical-ensemble SA-CASSCF, the equilibrated ensemble is a Boltzmann density matrix parametrized by its own CAS-CI Hamiltonian and a Lagrange multiplier acting as an inverse “temperature,” unrelated to the physical temperature. Like the convergence criterion for microcanonical-ensemble SA-CASSCF, the equilibration condition for canonical-ensemble SA-CASSCF is invariant to transformations that act locally on the ensemble CAS-CI density matrix. The advantage of a canonical-ensemble description is that more adiabatic states can be included in the support of the ensemble without running into convergence problems. The constraint on the dimensionality of the problem is relieved by the introduction of an energy constraint. The method is illustrated with a complete active space

  11. "A space-time ensemble Kalman filter for state and parameter estimation of groundwater transport models"

    Science.gov (United States)

    Briseño, Jessica; Herrera, Graciela S.

    2010-05-01

    Herrera (1998) proposed a method for the optimal design of groundwater quality monitoring networks that involves space and time in a combined form. The method was applied later by Herrera et al (2001) and by Herrera and Pinder (2005). To get the estimates of the contaminant concentration being analyzed, this method uses a space-time ensemble Kalman filter, based on a stochastic flow and transport model. When the method is applied, it is important that the characteristics of the stochastic model be congruent with field data, but, in general, it is laborious to manually achieve a good match between them. For this reason, the main objective of this work is to extend the space-time ensemble Kalman filter proposed by Herrera, to estimate the hydraulic conductivity, together with hydraulic head and contaminant concentration, and its application in a synthetic example. The method has three steps: 1) Given the mean and the semivariogram of the natural logarithm of hydraulic conductivity (ln K), random realizations of this parameter are obtained through two alternatives: Gaussian simulation (SGSim) and Latin Hypercube Sampling method (LHC). 2) The stochastic model is used to produce hydraulic head (h) and contaminant (C) realizations, for each one of the conductivity realizations. With these realization the mean of ln K, h and C are obtained, for h and C, the mean is calculated in space and time, and also the cross covariance matrix h-ln K-C in space and time. The covariance matrix is obtained averaging products of the ln K, h and C realizations on the estimation points and times, and the positions and times with data of the analyzed variables. The estimation points are the positions at which estimates of ln K, h or C are gathered. In an analogous way, the estimation times are those at which estimates of any of the three variables are gathered. 3) Finally the ln K, h and C estimate are obtained using the space-time ensemble Kalman filter. The realization mean for each one

  12. An Iterative Ensemble Kalman Filter with One-Step-Ahead Smoothing for State-Parameters Estimation of Contaminant Transport Models

    KAUST Repository

    Gharamti, M. E.

    2015-05-11

    The ensemble Kalman filter (EnKF) is a popular method for state-parameters estimation of subsurface flow and transport models based on field measurements. The common filtering procedure is to directly update the state and parameters as one single vector, which is known as the Joint-EnKF. In this study, we follow the one-step-ahead smoothing formulation of the filtering problem, to derive a new joint-based EnKF which involves a smoothing step of the state between two successive analysis steps. The new state-parameters estimation scheme is derived in a consistent Bayesian filtering framework and results in separate update steps for the state and the parameters. This new algorithm bears strong resemblance with the Dual-EnKF, but unlike the latter which first propagates the state with the model then updates it with the new observation, the proposed scheme starts by an update step, followed by a model integration step. We exploit this new formulation of the joint filtering problem and propose an efficient model-integration-free iterative procedure on the update step of the parameters only for further improved performances. Numerical experiments are conducted with a two-dimensional synthetic subsurface transport model simulating the migration of a contaminant plume in a heterogenous aquifer domain. Contaminant concentration data are assimilated to estimate both the contaminant state and the hydraulic conductivity field. Assimilation runs are performed under imperfect modeling conditions and various observational scenarios. Simulation results suggest that the proposed scheme efficiently recovers both the contaminant state and the aquifer conductivity, providing more accurate estimates than the standard Joint and Dual EnKFs in all tested scenarios. Iterating on the update step of the new scheme further enhances the proposed filter’s behavior. In term of computational cost, the new Joint-EnKF is almost equivalent to that of the Dual-EnKF, but requires twice more model

  13. Stimulated adiabatic passage in a dissipative ensemble of atoms with strong Rydberg-state interactions

    DEFF Research Database (Denmark)

    Petrosyan, David; Molmer, Klaus

    2013-01-01

    We study two-photon excitation of Rydberg states of atoms under stimulated adiabatic passage with delayed laser pulses. We find that the combination of strong interaction between the atoms in Rydberg state and the spontaneous decay of the intermediate exited atomic state leads to the Rydberg exci...... for deterministic creation and, possibly, extraction of Rydberg atoms or ions one at a time. The sympathetic monitoring via decay of ancilla particles may find wider applications for state preparation and probing of interactions in dissipative many-body systems.......We study two-photon excitation of Rydberg states of atoms under stimulated adiabatic passage with delayed laser pulses. We find that the combination of strong interaction between the atoms in Rydberg state and the spontaneous decay of the intermediate exited atomic state leads to the Rydberg...

  14. Climate change effects on wildland fire risk in the Northeastern and Great Lakes states predicted by a downscaled multi-model ensemble

    NARCIS (Netherlands)

    Kerr, Gaige Hunter; DeGaetano, Arthur T.; Stoof, Cathelijne R.; Ward, Daniel

    2018-01-01

    This study is among the first to investigate wildland fire risk in the Northeastern and the Great Lakes states under a changing climate. We use a multi-model ensemble (MME) of regional climate models from the Coordinated Regional Downscaling Experiment (CORDEX) together with the Canadian Forest

  15. Preservation of quantum states via a super-Zeno effect on ensemble quantum computers

    International Nuclear Information System (INIS)

    Ting-Ting, Ren; Jun, Luo; Xian-Ping, Sun; Ming-Sheng, Zhan

    2009-01-01

    Following a recent proposal by Dhar et al (2006 Phys. Rev. Lett. 96 100405), we demonstrate experimentally the preservation of quantum states in a two-qubit system based on a super-Zeno effect using liquid-state nuclear magnetic resonance techniques. Using inverting radiofrequency pulses and delicately selecting time intervals between two pulses, we suppress the effect of decoherence of quantum states. We observe that preservation of the quantum state |11) with the super-Zeno effect is three times more efficient than the ordinary one with the standard Zeno effect. (general)

  16. Partially folded intermediates during trypsinogen denaturation

    Directory of Open Access Journals (Sweden)

    Martins N.F.

    1999-01-01

    Full Text Available The equilibrium unfolding of bovine trypsinogen was studied by circular dichroism, differential spectra and size exclusion HPLC. The change in free energy of denaturation was = 6.99 ± 1.40 kcal/mol for guanidine hydrochloride and = 6.37 ± 0.57 kcal/mol for urea. Satisfactory fits of equilibrium unfolding transitions required a three-state model involving an intermediate in addition to the native and unfolded forms. Size exclusion HPLC allowed the detection of an intermediate population of trypsinogen whose Stokes radii varied from 24.1 ± 0.4 Å to 26.0 ± 0.3 Å for 1.5 M and 2.5 M guanidine hydrochloride, respectively. During urea denaturation, the range of Stokes radii varied from 23.9 ± 0.3 Å to 25.7 ± 0.6 Å for 4.0 M and 6.0 M urea, respectively. Maximal intrinsic fluorescence was observed at about 3.8 M urea with 8-aniline-1-naphthalene sulfonate (ANS binding. These experimental data indicate that the unfolding of bovine trypsinogen is not a simple transition and suggest that the equilibrium intermediate population comprises one intermediate that may be characterized as a molten globule. To obtain further insight by studying intermediates representing different stages of unfolding, we hope to gain a better understanding of the complex interrelations between protein conformation and energetics.

  17. Dual states estimation of a subsurface flow-transport coupled model using ensemble Kalman filtering

    KAUST Repository

    El Gharamti, Mohamad; Hoteit, Ibrahim; Valstar, Johan R.

    2013-01-01

    Modeling the spread of subsurface contaminants requires coupling a groundwater flow model with a contaminant transport model. Such coupling may provide accurate estimates of future subsurface hydrologic states if essential flow and contaminant data

  18. Cold denaturation of the HIV-1 protease monomer

    DEFF Research Database (Denmark)

    Rösner, Heike Ilona; Caldarini, Martina; Prestel, Andreas

    2017-01-01

    The HIV-1-protease is a complex protein which in its active form adopts a homodimer dominated by -sheet structures. We have discovered a cold-denatured state of the monomeric subunit of HIV-1-protease which is populated above 0ºC and therefore directly accessible to various spectroscopic approac...

  19. Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution

    Science.gov (United States)

    Orr, Lindsay; Hernández de la Peña, Lisandro; Roy, Pierre-Nicholas

    2017-06-01

    A derivation of quantum statistical mechanics based on the concept of a Feynman path centroid is presented for the case of generalized density operators using the projected density operator formalism of Blinov and Roy [J. Chem. Phys. 115, 7822-7831 (2001)]. The resulting centroid densities, centroid symbols, and centroid correlation functions are formulated and analyzed in the context of the canonical equilibrium picture of Jang and Voth [J. Chem. Phys. 111, 2357-2370 (1999)]. The case where the density operator projects onto a particular energy eigenstate of the system is discussed, and it is shown that one can extract microcanonical dynamical information from double Kubo transformed correlation functions. It is also shown that the proposed projection operator approach can be used to formally connect the centroid and Wigner phase-space distributions in the zero reciprocal temperature β limit. A Centroid Molecular Dynamics (CMD) approximation to the state-projected exact quantum dynamics is proposed and proven to be exact in the harmonic limit. The state projected CMD method is also tested numerically for a quartic oscillator and a double-well potential and found to be more accurate than canonical CMD. In the case of a ground state projection, this method can resolve tunnelling splittings of the double well problem in the higher barrier regime where canonical CMD fails. Finally, the state-projected CMD framework is cast in a path integral form.

  20. Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution.

    Science.gov (United States)

    Orr, Lindsay; Hernández de la Peña, Lisandro; Roy, Pierre-Nicholas

    2017-06-07

    A derivation of quantum statistical mechanics based on the concept of a Feynman path centroid is presented for the case of generalized density operators using the projected density operator formalism of Blinov and Roy [J. Chem. Phys. 115, 7822-7831 (2001)]. The resulting centroid densities, centroid symbols, and centroid correlation functions are formulated and analyzed in the context of the canonical equilibrium picture of Jang and Voth [J. Chem. Phys. 111, 2357-2370 (1999)]. The case where the density operator projects onto a particular energy eigenstate of the system is discussed, and it is shown that one can extract microcanonical dynamical information from double Kubo transformed correlation functions. It is also shown that the proposed projection operator approach can be used to formally connect the centroid and Wigner phase-space distributions in the zero reciprocal temperature β limit. A Centroid Molecular Dynamics (CMD) approximation to the state-projected exact quantum dynamics is proposed and proven to be exact in the harmonic limit. The state projected CMD method is also tested numerically for a quartic oscillator and a double-well potential and found to be more accurate than canonical CMD. In the case of a ground state projection, this method can resolve tunnelling splittings of the double well problem in the higher barrier regime where canonical CMD fails. Finally, the state-projected CMD framework is cast in a path integral form.

  1. Impact of hyperbolicity on chimera states in ensembles of nonlocally coupled chaotic oscillators

    Energy Technology Data Exchange (ETDEWEB)

    Semenova, N.; Anishchenko, V. [Department of Physics, Saratov State University, Astrakhanskaya Str. 83, 410012 Saratov (Russian Federation); Zakharova, A.; Schöll, E. [Institut für Theoretische Physik, TU Berlin, Hardenbergstraße 36, 10623 Berlin (Germany)

    2016-06-08

    In this work we analyse nonlocally coupled networks of identical chaotic oscillators. We study both time-discrete and time-continuous systems (Henon map, Lozi map, Lorenz system). We hypothesize that chimera states, in which spatial domains of coherent (synchronous) and incoherent (desynchronized) dynamics coexist, can be obtained only in networks of chaotic non-hyperbolic systems and cannot be found in networks of hyperbolic systems. This hypothesis is supported by numerical simulations for hyperbolic and non-hyperbolic cases.

  2. Evaluation of Origin Ensemble algorithm for image reconstruction for pixelated solid-state detectors with large number of channels

    Science.gov (United States)

    Kolstein, M.; De Lorenzo, G.; Mikhaylova, E.; Chmeissani, M.; Ariño, G.; Calderón, Y.; Ozsahin, I.; Uzun, D.

    2013-04-01

    The Voxel Imaging PET (VIP) Pathfinder project intends to show the advantages of using pixelated solid-state technology for nuclear medicine applications. It proposes designs for Positron Emission Tomography (PET), Positron Emission Mammography (PEM) and Compton gamma camera detectors with a large number of signal channels (of the order of 106). For PET scanners, conventional algorithms like Filtered Back-Projection (FBP) and Ordered Subset Expectation Maximization (OSEM) are straightforward to use and give good results. However, FBP presents difficulties for detectors with limited angular coverage like PEM and Compton gamma cameras, whereas OSEM has an impractically large time and memory consumption for a Compton gamma camera with a large number of channels. In this article, the Origin Ensemble (OE) algorithm is evaluated as an alternative algorithm for image reconstruction. Monte Carlo simulations of the PET design are used to compare the performance of OE, FBP and OSEM in terms of the bias, variance and average mean squared error (MSE) image quality metrics. For the PEM and Compton camera designs, results obtained with OE are presented.

  3. A composite state method for ensemble data assimilation with multiple limited-area models

    Directory of Open Access Journals (Sweden)

    Matthew Kretschmer

    2015-04-01

    Full Text Available Limited-area models (LAMs allow high-resolution forecasts to be made for geographic regions of interest when resources are limited. Typically, boundary conditions for these models are provided through one-way boundary coupling from a coarser resolution global model. Here, data assimilation is considered in a situation in which a global model supplies boundary conditions to multiple LAMs. The data assimilation method presented combines information from all of the models to construct a single ‘composite state’, on which data assimilation is subsequently performed. The analysis composite state is then used to form the initial conditions of the global model and all of the LAMs for the next forecast cycle. The method is tested by using numerical experiments with simple, chaotic models. The results of the experiments show that there is a clear forecast benefit to allowing LAM states to influence one another during the analysis. In addition, adding LAM information at analysis time has a strong positive impact on global model forecast performance, even at points not covered by the LAMs.

  4. Reversible thermal denaturation of immobilized rhodanese

    International Nuclear Information System (INIS)

    Horowitz, P.; Bowman, S.

    1987-01-01

    For the first time, the enzyme rhodanese had been refolded after thermal denaturation. This was previously not possible because of the strong tendency for the soluble enzyme to aggregate at temperatures above 37 degrees C. The present work used rhodanese that was covalently coupled to a solid support under conditions that were found to preserve enzyme activity. Rhodanese was immobilized using an N-hydroxymalonimidyl derivative of Sepharose containing a 6-carbon spacer. The number of immobilized competent active sites was measured by using [ 35 S]SO 3 (2-) to form an active site persulfide that is the obligatory catalytic intermediate. Soluble enzyme was irreversibly inactivated in 10 min at 52 degrees C. The immobilized enzyme regained at least 30% of its original activity even after boiling for 20 min. The immobilized enzyme had a Km and Vmax that were each approximately 3 times higher than the corresponding values for the native enzyme. After preincubation at high temperatures, progress curves for the immobilized enzyme showed induction periods of up to 5 min before attaining apparently linear steady states. The pH dependence of the activity was the same for both the soluble and the immobilized enzyme. These results indicate significant stabilization of rhodanese after immobilization, and instabilities caused by adventitious solution components are not the sole reasons for irreversibility of thermal denaturation seen with the soluble enzyme. The results are consistent with models for rhodanese that invoke protein association as a major cause of inactivation of the enzyme. Furthermore, the induction period in the progress curves is consistent with studies which show that rhodanese refolding proceeds through intermediate states

  5. Diffusion relaxation times of nonequilibrium isolated small bodies and their solid phase ensembles to equilibrium states

    Science.gov (United States)

    Tovbin, Yu. K.

    2017-08-01

    The possibility of obtaining analytical estimates in a diffusion approximation of the times needed by nonequilibrium small bodies to relax to their equilibrium states based on knowledge of the mass transfer coefficient is considered. This coefficient is expressed as the product of the self-diffusion coefficient and the thermodynamic factor. A set of equations for the diffusion transport of mixture components is formulated, characteristic scales of the size of microheterogeneous phases are identified, and effective mass transfer coefficients are constructed for them. Allowing for the developed interface of coexisting and immiscible phases along with the porosity of solid phases is discussed. This approach can be applied to the diffusion equalization of concentrations of solid mixture components in many physicochemical systems: the mutual diffusion of components in multicomponent systems (alloys, semiconductors, solid mixtures of inert gases) and the mass transfer of an absorbed mobile component in the voids of a matrix consisting of slow components or a mixed composition of mobile and slow components (e.g., hydrogen in metals, oxygen in oxides, and the transfer of molecules through membranes of different natures, including polymeric).

  6. Supernova equations of state including full nuclear ensemble with in-medium effects

    Science.gov (United States)

    Furusawa, Shun; Sumiyoshi, Kohsuke; Yamada, Shoichi; Suzuki, Hideyuki

    2017-01-01

    We construct new equations of state for baryons at sub-nuclear densities for the use in core-collapse supernova simulations. The abundance of various nuclei is obtained together with thermodynamic quantities. The formulation is an extension of the previous model, in which we adopted the relativistic mean field theory with the TM1 parameter set for nucleons, the quantum approach for d, t, h and α as well as the liquid drop model for the other nuclei under the nuclear statistical equilibrium. We reformulate the model of the light nuclei other than d, t, h and α based on the quasi-particle description. Furthermore, we modify the model so that the temperature dependences of surface and shell energies of heavy nuclei could be taken into account. The pasta phases for heavy nuclei and the Pauli- and self-energy shifts for d, t, h and α are taken into account in the same way as in the previous model. We find that nuclear composition is considerably affected by the modifications in this work, whereas thermodynamical quantities are not changed much. In particular, the washout of shell effect has a great impact on the mass distribution above T ∼ 1 MeV. This improvement may have an important effect on the rates of electron captures and coherent neutrino scatterings on nuclei in supernova cores.

  7. Matrix-product-state simulation of an extended Brueschweiler bulk-ensemble database search

    International Nuclear Information System (INIS)

    SaiToh, Akira; Kitagawa, Masahiro

    2006-01-01

    Brueschweiler's database search in a spin Liouville space can be efficiently simulated on a conventional computer without error as long as the simulation cost of the internal circuit of an oracle function is polynomial, unlike the fact that in true NMR experiments, it suffers from an exponential decrease in the variation of a signal intensity. With the simulation method using the matrix-product-state proposed by Vidal [G. Vidal, Phys. Rev. Lett. 91, 147902 (2003)], we perform such a simulation. We also show the extensions of the algorithm without utilizing the J-coupling or DD-coupling splitting of frequency peaks in observation: searching can be completed with a single query in polynomial postoracle circuit complexities in an extension; multiple solutions of an oracle can be found in another extension whose query complexity is linear in the key length and in the number of solutions (this extension is to find all of marked keys). These extended algorithms are also simulated with the same simulation method

  8. Squeezing of Collective Excitations in Spin Ensembles

    DEFF Research Database (Denmark)

    Kraglund Andersen, Christian; Mølmer, Klaus

    2012-01-01

    We analyse the possibility to create two-mode spin squeezed states of two separate spin ensembles by inverting the spins in one ensemble and allowing spin exchange between the ensembles via a near resonant cavity field. We investigate the dynamics of the system using a combination of numerical an...

  9. Multilevel ensemble Kalman filtering

    KAUST Repository

    Hoel, Haakon

    2016-01-08

    The ensemble Kalman filter (EnKF) is a sequential filtering method that uses an ensemble of particle paths to estimate the means and covariances required by the Kalman filter by the use of sample moments, i.e., the Monte Carlo method. EnKF is often both robust and efficient, but its performance may suffer in settings where the computational cost of accurate simulations of particles is high. The multilevel Monte Carlo method (MLMC) is an extension of classical Monte Carlo methods which by sampling stochastic realizations on a hierarchy of resolutions may reduce the computational cost of moment approximations by orders of magnitude. In this work we have combined the ideas of MLMC and EnKF to construct the multilevel ensemble Kalman filter (MLEnKF) for the setting of finite dimensional state and observation spaces. The main ideas of this method is to compute particle paths on a hierarchy of resolutions and to apply multilevel estimators on the ensemble hierarchy of particles to compute Kalman filter means and covariances. Theoretical results and a numerical study of the performance gains of MLEnKF over EnKF will be presented. Some ideas on the extension of MLEnKF to settings with infinite dimensional state spaces will also be presented.

  10. Multilevel ensemble Kalman filtering

    KAUST Repository

    Hoel, Haakon; Chernov, Alexey; Law, Kody; Nobile, Fabio; Tempone, Raul

    2016-01-01

    The ensemble Kalman filter (EnKF) is a sequential filtering method that uses an ensemble of particle paths to estimate the means and covariances required by the Kalman filter by the use of sample moments, i.e., the Monte Carlo method. EnKF is often both robust and efficient, but its performance may suffer in settings where the computational cost of accurate simulations of particles is high. The multilevel Monte Carlo method (MLMC) is an extension of classical Monte Carlo methods which by sampling stochastic realizations on a hierarchy of resolutions may reduce the computational cost of moment approximations by orders of magnitude. In this work we have combined the ideas of MLMC and EnKF to construct the multilevel ensemble Kalman filter (MLEnKF) for the setting of finite dimensional state and observation spaces. The main ideas of this method is to compute particle paths on a hierarchy of resolutions and to apply multilevel estimators on the ensemble hierarchy of particles to compute Kalman filter means and covariances. Theoretical results and a numerical study of the performance gains of MLEnKF over EnKF will be presented. Some ideas on the extension of MLEnKF to settings with infinite dimensional state spaces will also be presented.

  11. Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states

    DEFF Research Database (Denmark)

    Senjean, Bruno; Knecht, Stefan; Jensen, Hans Jørgen Aa

    2015-01-01

    Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: use...... promising results have been obtained for both single (including charge transfer) and double excitations with spin-independent short-range local and semilocal functionals. Even at the Kohn-Sham ensemble DFT level, which is recovered when the range-separation parameter is set to 0, LIM performs better than...

  12. The DC electrical conductivity calculation purely from the dissipative component of the AC conductivity III. statistical ensemble inherent to state with DC current

    International Nuclear Information System (INIS)

    Milinski, N.; Milinski, E.

    2002-01-01

    Amorphous conductors such as liquid metals and alloys are subject to dc conductivity σ calculation here. Principal aim is to explore the impact on σ of the constitutive equation α * = 1, formulated and developed in the preceding papers. The nearly free electrons (NFE) model has been applied. Alkali metals are assumed to fit this model well, and sodium the best. Consequently, the results on these metals have been assumed reliable and relevant for conclusions making. The conclusion we made is: instead of the Fermi radius k f proper for the statistical ensemble in state of thermodynamics equilibrium, a new k ' f number is needed to be introduced into the linear response formula when calculating σ and α * . This k ' f is the length of the corresponding axis of ellipsoid proper for describing the statistical ensemble in the state with dc current. In the traditional interpretation of the linear response formula (Kubo formula) this conversion has been overlooked. Parameters of the mentioned ellipsoids are determined in this paper for a number of liquid metals of valency numbers 1,2,3,4, in addition to a selection of some binary and ternary conducting alloys. It is up to experimental measurements to decide how real this concept of restructuring the statistical ensemble is. (Authors)

  13. Use of anionic denaturing detergents to purify insoluble proteins after overexpression

    Directory of Open Access Journals (Sweden)

    Schlager Benjamin

    2012-12-01

    Full Text Available Background Many proteins form insoluble protein aggregates, called “inclusion bodies”, when overexpressed in E. coli. This is the biggest obstacle in biotechnology. Ever since the reversible denaturation of proteins by chaotropic agents such as urea or guanidinium hydrochloride had been shown, these compounds were predominantly used to dissolve inclusion bodies. Other denaturants exist but have received much less attention in protein purification. While the anionic, denaturing detergent sodiumdodecylsulphate (SDS is used extensively in analytical SDS-PAGE, it has rarely been used in preparative purification. Results Here we present a simple and versatile method to purify insoluble, hexahistidine-tagged proteins under denaturing conditions. It is based on dissolution of overexpressing bacterial cells in a buffer containing sodiumdodecylsulfate (SDS and whole-lysate denaturation of proteins. The excess of detergent is removed by cooling and centrifugation prior to affinity purification. Host- and overexpressed proteins do not co-precipitate with SDS and the residual concentration of detergent is compatible with affinity purification on Ni/NTA resin. We show that SDS can be replaced with another ionic detergent, Sarkosyl, during purification. Key advantages over denaturing purification in urea or guanidinium are speed, ease of use, low cost of denaturant and the compatibility of buffers with automated FPLC. Conclusion Ionic, denaturing detergents are useful in breaking the solubility barrier, a major obstacle in biotechnology. The method we present yields detergent-denatured protein. Methods to refold proteins from a detergent denatured state are known and therefore we propose that the procedure presented herein will be of general application in biotechnology.

  14. On Ensemble Nonlinear Kalman Filtering with Symmetric Analysis Ensembles

    KAUST Repository

    Luo, Xiaodong

    2010-09-19

    The ensemble square root filter (EnSRF) [1, 2, 3, 4] is a popular method for data assimilation in high dimensional systems (e.g., geophysics models). Essentially the EnSRF is a Monte Carlo implementation of the conventional Kalman filter (KF) [5, 6]. It is mainly different from the KF at the prediction steps, where it is some ensembles, rather then the means and covariance matrices, of the system state that are propagated forward. In doing this, the EnSRF is computationally more efficient than the KF, since propagating a covariance matrix forward in high dimensional systems is prohibitively expensive. In addition, the EnSRF is also very convenient in implementation. By propagating the ensembles of the system state, the EnSRF can be directly applied to nonlinear systems without any change in comparison to the assimilation procedures in linear systems. However, by adopting the Monte Carlo method, the EnSRF also incurs certain sampling errors. One way to alleviate this problem is to introduce certain symmetry to the ensembles, which can reduce the sampling errors and spurious modes in evaluation of the means and covariances of the ensembles [7]. In this contribution, we present two methods to produce symmetric ensembles. One is based on the unscented transform [8, 9], which leads to the unscented Kalman filter (UKF) [8, 9] and its variant, the ensemble unscented Kalman filter (EnUKF) [7]. The other is based on Stirling’s interpolation formula (SIF), which results in the divided difference filter (DDF) [10]. Here we propose a simplified divided difference filter (sDDF) in the context of ensemble filtering. The similarity and difference between the sDDF and the EnUKF will be discussed. Numerical experiments will also be conducted to investigate the performance of the sDDF and the EnUKF, and compare them to a well‐established EnSRF, the ensemble transform Kalman filter (ETKF) [2].

  15. Eigenfunction statistics of Wishart Brownian ensembles

    International Nuclear Information System (INIS)

    Shukla, Pragya

    2017-01-01

    We theoretically analyze the eigenfunction fluctuation measures for a Hermitian ensemble which appears as an intermediate state of the perturbation of a stationary ensemble by another stationary ensemble of Wishart (Laguerre) type. Similar to the perturbation by a Gaussian stationary ensemble, the measures undergo a diffusive dynamics in terms of the perturbation parameter but the energy-dependence of the fluctuations is different in the two cases. This may have important consequences for the eigenfunction dynamics as well as phase transition studies in many areas of complexity where Brownian ensembles appear. (paper)

  16. Vibrational energy relaxation: proposed pathway of fast local chromatin denaturation

    International Nuclear Information System (INIS)

    Harder, D.; Greinert, R.

    2002-01-01

    The molecular mechanism responsible for the a component of exchange-type chromosome aberrations, of chromosome fragmentation and of reproductive cell death is one of the unsolved issues of radiation biology. Under review is whether vibrational energy relaxation in the constitutive biopolymers of chromatin, induced by inelastic energy deposition events and mediated via highly excited vibrational states, may provide a pathway of fast local chromatin denaturation, thereby producing the severe DNA lesion able to interact chemically with other, non-damaged chromatin. (author)

  17. Ensemble methods for handwritten digit recognition

    DEFF Research Database (Denmark)

    Hansen, Lars Kai; Liisberg, Christian; Salamon, P.

    1992-01-01

    Neural network ensembles are applied to handwritten digit recognition. The individual networks of the ensemble are combinations of sparse look-up tables (LUTs) with random receptive fields. It is shown that the consensus of a group of networks outperforms the best individual of the ensemble....... It is further shown that it is possible to estimate the ensemble performance as well as the learning curve on a medium-size database. In addition the authors present preliminary analysis of experiments on a large database and show that state-of-the-art performance can be obtained using the ensemble approach...... by optimizing the receptive fields. It is concluded that it is possible to improve performance significantly by introducing moderate-size ensembles; in particular, a 20-25% improvement has been found. The ensemble random LUTs, when trained on a medium-size database, reach a performance (without rejects) of 94...

  18. Reversibility of partial denaturation of DNA

    International Nuclear Information System (INIS)

    Acuna, M.I.; Mingot, F.; Davila, C.A.

    1976-01-01

    The recovery of hypochromicity in a partially denatured DNA sample when salt concentration is suddenly increased at a intermediate stage of the thermal transition is studied. The results of CsCl gradient analysis, PEG/DEX partition analysis, behaviour in a new thermal transition hydrodynamic properties and transforming ability, support the view that the process is an intramolecular double chain denaturation. The degree of denaturation irreversibility is dependent on single chain molecular weight of DNA (discontinuities denisty) and upon the helicity value at which salt concentration jump is performed. Both dependences are formally interpreted according to Elton's model for base distribution in DNA. Kinetically the process behaves as being an hydrodynamically limited rewinding. (author)

  19. Analyzing a steady-state phenomenon using an ensemble of sequential transient events: A proof of concept on photocurrent of bacteriorhodopsin upon continuous photoexcitation

    Energy Technology Data Exchange (ETDEWEB)

    Hung, Chang-Wei; Chu, Li-Kang, E-mail: lkchu@mx.nthu.edu.tw [Department of Chemistry, National Tsing Hua University, 101, Sec. 2, Kuang-Fu Rd., Hsinchu 30013, Taiwan (China); Ho, Ching-Hwa [Interdisplinary Program of Science, National Tsing Hua University, 101, Sec. 2, Kuang-Fu Rd., Hsinchu 30013, Taiwan (China)

    2014-10-14

    The proton pump activity of bacteriorhodopsin in aqueous solution upon excitation with modulated continuous light was monitored electrochemically and analyzed by superimposing a series of transient proton translocation events Hᵢ⁺(t). An evolution function f(t)=(he{sup –lt}+k)/(h+k) , including a decay and a stationary offset, was introduced to weight the contribution of the individual transient events evolving with time in the envelope of the steady-state event. The evolution of the total proton concentration can be treated as an ensemble of weighted sequential transient events, H{sub total}⁺(t)=Σ{{sub i=0}sup n}Hᵢ⁺(t)∙f(t), and the temporal profile of the photocurrent is derived by differentiating the proton concentration with respect to time, (table) . The temporal profiles of the bacteriorhodopsin photocurrent in pH range of 6.3–8.1 were analyzed using a well-defined kinetics model and restricted mathematical formulization, and fitted temporal behaviors agreed with the observations. This successful proof-of-concept study on analyzing a steady-state phenomenon using an ensemble of sequential transient events can be generalized to quantify other phenomena upon continuous stimulation, such as estimation of the light-driven ion pump activities of the photosynthetic proteins upon illumination.

  20. State updating of a distributed hydrological model with Ensemble Kalman Filtering: Effects of updating frequency and observation network density on forecast accuracy

    Science.gov (United States)

    Rakovec, O.; Weerts, A.; Hazenberg, P.; Torfs, P.; Uijlenhoet, R.

    2012-12-01

    This paper presents a study on the optimal setup for discharge assimilation within a spatially distributed hydrological model (Rakovec et al., 2012a). The Ensemble Kalman filter (EnKF) is employed to update the grid-based distributed states of such an hourly spatially distributed version of the HBV-96 model. By using a physically based model for the routing, the time delay and attenuation are modelled more realistically. The discharge and states at a given time step are assumed to be dependent on the previous time step only (Markov property). Synthetic and real world experiments are carried out for the Upper Ourthe (1600 km2), a relatively quickly responding catchment in the Belgian Ardennes. The uncertain precipitation model forcings were obtained using a time-dependent multivariate spatial conditional simulation method (Rakovec et al., 2012b), which is further made conditional on preceding simulations. We assess the impact on the forecasted discharge of (1) various sets of the spatially distributed discharge gauges and (2) the filtering frequency. The results show that the hydrological forecast at the catchment outlet is improved by assimilating interior gauges. This augmentation of the observation vector improves the forecast more than increasing the updating frequency. In terms of the model states, the EnKF procedure is found to mainly change the pdfs of the two routing model storages, even when the uncertainty in the discharge simulations is smaller than the defined observation uncertainty. Rakovec, O., Weerts, A. H., Hazenberg, P., Torfs, P. J. J. F., and Uijlenhoet, R.: State updating of a distributed hydrological model with Ensemble Kalman Filtering: effects of updating frequency and observation network density on forecast accuracy, Hydrol. Earth Syst. Sci. Discuss., 9, 3961-3999, doi:10.5194/hessd-9-3961-2012, 2012a. Rakovec, O., Hazenberg, P., Torfs, P. J. J. F., Weerts, A. H., and Uijlenhoet, R.: Generating spatial precipitation ensembles: impact of

  1. 9 CFR 325.13 - Denaturing procedures.

    Science.gov (United States)

    2010-01-01

    ... the appropriate agent shall be used to give the material a distinctive color, odor, or taste so that... thoroughly mixing therein denaturing oil, No. 2 fuel oil, brucine dissolved in a mixture of alcohol and pine... distinctive a color, odor, or taste that it cannot be confused with an article of human food. [35 FR 15605...

  2. Alcohol-induced structural transitions in the acid-denatured Bacillus licheniformis α-amylase

    Directory of Open Access Journals (Sweden)

    Adyani Azizah Abd Halim

    2017-01-01

    Full Text Available Alcohol-induced structural changes in the acid-denatured Bacillus licheniformis α-amylase (BLA at pH 2.0 were studied by far-ultra violet circular dichroism, intrinsic, three-dimensional and 8-anilino-1-naphthalene sulfonic acid (ANS fluorescence, acrylamide quenching and thermal denaturation. All the alcohols used in this study produced partial refolding in the acid-denatured BLA as evident from the increased mean residue ellipticity at 222 nm, increased intrinsic fluorescence and decreased ANS fluorescence. The order of effectiveness of these alcohols to induce a partially folded state of BLA was found to be: 2,2,2-trifluoroethanol/tert-butanol > 1-propanol/2-propanol > 2-chloroethanol > ethanol > methanol. Three-dimensional fluorescence and acrylamide quenching results obtained in the presence of 5.5 M tert-butanol also suggested formation of a partially folded state in the acid-denatured BLA. However, 5.5 M tert-butanol-induced state of BLA showed a non-cooperative thermal transition. All these results suggested formation of a partially folded state of the acid-denatured BLA in the presence of these alcohols. Furthermore, their effectiveness was found to be guided by their chain length, position of methyl groups and presence of the substituents.

  3. Analyzing Protein Denaturation using Fast Differential Scanning Calorimetry

    NARCIS (Netherlands)

    Splinter, R.; Van Herwaarden, A.W.; Iervolino, E.; Vanden Poel, G.; Istrate, D.; Sarro, P.M.

    2012-01-01

    This paper investigates the possibility to measure protein denaturation with Fast Differential Scanning Calorimetry (FDSC). Cancer can be diagnosed by measuring protein denaturation in blood plasma using Differential Scanning Calorimetry (DSC). FDSC can reduce diagnosis time from hours to minutes,

  4. Experiences in multiyear combined state-parameter estimation with an ecosystem model of the North Atlantic and Arctic Oceans using the Ensemble Kalman Filter

    Science.gov (United States)

    Simon, Ehouarn; Samuelsen, Annette; Bertino, Laurent; Mouysset, Sandrine

    2015-12-01

    A sequence of one-year combined state-parameter estimation experiments has been conducted in a North Atlantic and Arctic Ocean configuration of the coupled physical-biogeochemical model HYCOM-NORWECOM over the period 2007-2010. The aim is to evaluate the ability of an ensemble-based data assimilation method to calibrate ecosystem model parameters in a pre-operational setting, namely the production of the MyOcean pilot reanalysis of the Arctic biology. For that purpose, four biological parameters (two phyto- and two zooplankton mortality rates) are estimated by assimilating weekly data such as, satellite-derived Sea Surface Temperature, along-track Sea Level Anomalies, ice concentrations and chlorophyll-a concentrations with an Ensemble Kalman Filter. The set of optimized parameters locally exhibits seasonal variations suggesting that time-dependent parameters should be used in ocean ecosystem models. A clustering analysis of the optimized parameters is performed in order to identify consistent ecosystem regions. In the north part of the domain, where the ecosystem model is the most reliable, most of them can be associated with Longhurst provinces and new provinces emerge in the Arctic Ocean. However, the clusters do not coincide anymore with the Longhurst provinces in the Tropics due to large model errors. Regarding the ecosystem state variables, the assimilation of satellite-derived chlorophyll concentration leads to significant reduction of the RMS errors in the observed variables during the first year, i.e. 2008, compared to a free run simulation. However, local filter divergences of the parameter component occur in 2009 and result in an increase in the RMS error at the time of the spring bloom.

  5. Guanidinium-induced denaturation by breaking of salt bridges

    NARCIS (Netherlands)

    Meuzelaar, H.; Panman, M.R.; Woutersen, S.

    2015-01-01

    Despite its wide use as a denaturant, the mechanism by which guanidinium (Gdm+) induces protein unfolding remains largely unclear. Herein, we show evidence that Gdm+ can induce denaturation by disrupting salt bridges that stabilize the folded conformation. We study the Gdm+-​induced denaturation of

  6. Quantum ensembles of quantum classifiers.

    Science.gov (United States)

    Schuld, Maria; Petruccione, Francesco

    2018-02-09

    Quantum machine learning witnesses an increasing amount of quantum algorithms for data-driven decision making, a problem with potential applications ranging from automated image recognition to medical diagnosis. Many of those algorithms are implementations of quantum classifiers, or models for the classification of data inputs with a quantum computer. Following the success of collective decision making with ensembles in classical machine learning, this paper introduces the concept of quantum ensembles of quantum classifiers. Creating the ensemble corresponds to a state preparation routine, after which the quantum classifiers are evaluated in parallel and their combined decision is accessed by a single-qubit measurement. This framework naturally allows for exponentially large ensembles in which - similar to Bayesian learning - the individual classifiers do not have to be trained. As an example, we analyse an exponentially large quantum ensemble in which each classifier is weighed according to its performance in classifying the training data, leading to new results for quantum as well as classical machine learning.

  7. A correlated Walks' theory for DNA denaturation

    International Nuclear Information System (INIS)

    Mejdani, R.

    1994-08-01

    We have shown that by using a correlated Walks' theory for the lattice gas model on a one-dimensional lattice, we can study, beside the saturation curves obtained before for the enzyme kinetics, also the DNA denaturation process. In the limit of no interactions between sites the equation for melting curves of DNA reduces to the random model equation. Thus our leads naturally to this classical equation in the limiting case. (author). 22 refs, 3 figs

  8. Comparative carbon-13 nuclear magnetic resonance study at 67. 9 MHz on lysozyme (human and egg-white) and. cap alpha. -lactalbumin (human and bovine) in their native and denatured state

    Energy Technology Data Exchange (ETDEWEB)

    van Binst, G; Biesemans, M [Brussels Univ. (Belgium). Faculte des Sciences

    1975-01-01

    A first detailed comparison of the /sup 13/C spectra at high field of two lysozymes (human and egg-white) and two ..cap alpha..-lactalbumins (human and bovine milk) is presented. Assignments were made on most of the resonance peaks in the aliphatic and aromatic regions of the denatured proteins. The relative peak intensities clearly demonstrate the differences in the amino acid composition of the related proteins. The broadening and the complexity of the spectra of the native proteins reflect the non equivalence of the chemical groups in the folded conformation. The usefulness of /sup 13/C nmr spectroscopy in the study of the interaction between small molecules and proteins was tested on N-acteyl-glucosamine in the presence of lysozyme.

  9. A new equation of state for core-collapse supernovae based on realistic nuclear forces and including a full nuclear ensemble

    International Nuclear Information System (INIS)

    Furusawa, S; Togashi, H; Nagakura, H; Sumiyoshi, K; Yamada, S; Suzuki, H; Takano, M

    2017-01-01

    We have constructed a nuclear equation of state (EOS) that includes a full nuclear ensemble for use in core-collapse supernova simulations. It is based on the EOS for uniform nuclear matter that two of the authors derived recently, applying a variational method to realistic two- and three-body nuclear forces. We have extended the liquid drop model of heavy nuclei, utilizing the mass formula that accounts for the dependences of bulk, surface, Coulomb and shell energies on density and/or temperature. As for light nuclei, we employ a quantum-theoretical mass evaluation, which incorporates the Pauli- and self-energy shifts. In addition to realistic nuclear forces, the inclusion of in-medium effects on the full ensemble of nuclei makes the new EOS one of the most realistic EOSs, which covers a wide range of density, temperature and proton fraction that supernova simulations normally encounter. We make comparisons with the FYSS EOS, which is based on the same formulation for the nuclear ensemble but adopts the relativistic mean field theory with the TM1 parameter set for uniform nuclear matter. The new EOS is softer than the FYSS EOS around and above nuclear saturation densities. We find that neutron-rich nuclei with small mass numbers are more abundant in the new EOS than in the FYSS EOS because of the larger saturation densities and smaller symmetry energy of nuclei in the former. We apply the two EOSs to 1D supernova simulations and find that the new EOS gives lower electron fractions and higher temperatures in the collapse phase owing to the smaller symmetry energy. As a result, the inner core has smaller masses for the new EOS. It is more compact, on the other hand, due to the softness of the new EOS and bounces at higher densities. It turns out that the shock wave generated by core bounce is a bit stronger initially in the simulation with the new EOS. The ensuing outward propagations of the shock wave in the outer core are very similar in the two simulations, which

  10. Using fluorescence correlation spectroscopy to study conformational changes in denatured proteins.

    Science.gov (United States)

    Sherman, Eilon; Itkin, Anna; Kuttner, Yosef Yehuda; Rhoades, Elizabeth; Amir, Dan; Haas, Elisha; Haran, Gilad

    2008-06-01

    Fluorescence correlation spectroscopy (FCS) is a sensitive analytical tool that allows dynamics and hydrodynamics of biomolecules to be studied under a broad range of experimental conditions. One application of FCS of current interest is the determination of the size of protein molecules in the various states they sample along their folding reaction coordinate, which can be accessed through the measurement of diffusion coefficients. It has been pointed out that the analysis of FCS curves is prone to artifacts that may lead to erroneous size determination. To set the stage for FCS studies of unfolded proteins, we first show that the diffusion coefficients of small molecules as well as proteins can be determined accurately even in the presence of high concentrations of co-solutes that change the solution refractive index significantly. Indeed, it is found that the Stokes-Einstein relation between the measured diffusion coefficient and solution viscosity holds even in highly concentrated glycerol or guanidinium hydrochloride (GuHCl) solutions. These measurements form the basis for an investigation of the structure of the denatured state of two proteins, the small protein L and the larger, three-domain protein adenylate kinase (AK). FCS is found useful for probing expansion in the denatured state beyond the unfolding transition. It is shown that the denatured state of protein L expands as the denaturant concentration increases, in a process akin to the transition from a globule to a coil in polymers. This process continues at least up to 5 M GuHCl. On the other hand, the denatured state of AK does not seem to expand much beyond 2 M GuHCl, a result that is in qualitative accord with single-molecule fluorescence histograms. Because both the unfolding transition and the coil-globule transition of AK occur at a much lower denaturant concentration than those of protein L, a possible correlation between the two phenomena is suggested.

  11. Assessment and economic valuation of air pollution impacts on human health over Europe and the United States as calculated by a multi-model ensemble in the framework of AQMEII3

    Science.gov (United States)

    The impact of air pollution on human health and the associated external costs in Europe and the United States (US) for the year 2010 are modeled by a multi-model ensemble of regional models in the frame of the third phase of the Air Quality Modelling Evaluation International Init...

  12. Denatured plutonium: a study of deterrent action. Final report

    International Nuclear Information System (INIS)

    Hutchins, B.A.

    1975-07-01

    The safeguarding of nuclear reactor fuel includes physical security methods as well as technological process options. The purpose of this study was to provide a preliminary evaluation of a technological option; the introduction of denaturing as a deterrent to illicit plutonium diversion. Denaturing is accomplished by coextracting some highly-radioactive fission products with the plutonium during reprocessing of spent fuel. The radioactive denaturant is always in companion with the plutonium through all subsequent fuel cycle steps - and serves as a deterrent to diversion or illicit usage of this fissile source. In concept the denaturing approach is simple and straightforward. This report provides a preliminary analysis of denaturing which can be achieved within the framework of present reprocessing technology. The impact of denaturing is indicated by comparison to a conventional (i.e., non-denatured) light water reacter cycle approach

  13. State updating of a distributed hydrological model with Ensemble Kalman Filtering: effects of updating frequency and observation network density on forecast accuracy

    Directory of Open Access Journals (Sweden)

    O. Rakovec

    2012-09-01

    Full Text Available This paper presents a study on the optimal setup for discharge assimilation within a spatially distributed hydrological model. The Ensemble Kalman filter (EnKF is employed to update the grid-based distributed states of such an hourly spatially distributed version of the HBV-96 model. By using a physically based model for the routing, the time delay and attenuation are modelled more realistically. The discharge and states at a given time step are assumed to be dependent on the previous time step only (Markov property.

    Synthetic and real world experiments are carried out for the Upper Ourthe (1600 km2, a relatively quickly responding catchment in the Belgian Ardennes. We assess the impact on the forecasted discharge of (1 various sets of the spatially distributed discharge gauges and (2 the filtering frequency. The results show that the hydrological forecast at the catchment outlet is improved by assimilating interior gauges. This augmentation of the observation vector improves the forecast more than increasing the updating frequency. In terms of the model states, the EnKF procedure is found to mainly change the pdfs of the two routing model storages, even when the uncertainty in the discharge simulations is smaller than the defined observation uncertainty.

  14. Ensemble Kalman filtering with residual nudging

    KAUST Repository

    Luo, X.; Hoteit, Ibrahim

    2012-01-01

    Covariance inflation and localisation are two important techniques that are used to improve the performance of the ensemble Kalman filter (EnKF) by (in effect) adjusting the sample covariances of the estimates in the state space. In this work

  15. Cooperative unfolding of apolipoprotein A-1 induced by chemical denaturation.

    Science.gov (United States)

    Eckhardt, D; Li-Blatter, X; Schönfeld, H-J; Heerklotz, H; Seelig, J

    2018-05-25

    Apolipoprotein A-1 (Apo A-1) plays an important role in lipid transfer and obesity. Chemical unfolding of α-helical Apo A-1 is induced with guanidineHCl and monitored with differential scanning calorimetry (DSC) and CD spectroscopy. The unfolding enthalpy and the midpoint temperature of unfolding decrease linearly with increasing guanidineHCl concentration, caused by the weak binding of denaturant. At room temperature, binding of 50-60 molecules guanidineHCl leads to a complete Apo A-1 unfolding. The entropy of unfolding decreases to a lesser extent than the unfolding enthalpy. Apo A-1 chemical unfolding is a dynamic multi-state equilibrium that is analysed with the Zimm-Bragg theory modified for chemical unfolding. The chemical Zimm-Bragg theory predicts the denaturant binding constant K D and the protein cooperativity σ. Chemical unfolding of Apo A-1 is two orders of magnitude less cooperative than thermal unfolding. The free energy of thermal unfolding is ~0.2 kcal/mol per amino acid residue and ~1.0 kcal/mol for chemical unfolding at room temperature. The Zimm-Bragg theory calculates conformational probabilities and the chemical Zimm-Bragg theory predicts stretches of α-helical segments in dynamic equilibrium, unfolding and refolding independently and fast. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

  16. Distribution, transition and thermodynamic stability of protein conformations in the denaturant-induced unfolding of proteins.

    Science.gov (United States)

    Bian, Liujiao; Ji, Xu

    2014-01-01

    Extensive and intensive studies on the unfolding of proteins require appropriate theoretical model and parameter to clearly illustrate the feature and characteristic of the unfolding system. Over the past several decades, four approaches have been proposed to describe the interaction between proteins and denaturants, but some ambiguity and deviations usually occur in the explanation of the experimental data. In this work, a theoretical model was presented to show the dependency of the residual activity ratio of the proteins on the molar denaturant concentration. Through the characteristic unfolding parameters ki and Δmi in this model, the distribution, transition and thermodynamic stability of protein conformations during the unfolding process can be quantitatively described. This model was tested with the two-state unfolding of bovine heart cytochrome c and the three-state unfolding of hen egg white lysozyme induced by both guanidine hydrochloride and urea, the four-state unfolding of bovine carbonic anhydrase b induced by guanidine hydrochloride and the unfolding of some other proteins induced by denaturants. The results illustrated that this model could be used accurately to reveal the distribution and transition of protein conformations in the presence of different concentrations of denaturants and to evaluate the unfolding tendency and thermodynamic stability of different conformations. In most denaturant-induced unfolding of proteins, the unfolding became increasingly hard in next transition step and the proteins became more unstable as they attained next successive stable conformation. This work presents a useful method for people to study the unfolding of proteins and may be used to describe the unfolding and refolding of other biopolymers induced by denaturants, inducers, etc.

  17. Hemichrome formation during hemoglobin Zurich denaturation

    International Nuclear Information System (INIS)

    Zago, M.A.; Costa, F.F.; Botura, C.; Baffa, O.

    1988-01-01

    Electron paramagnetic resonance (EPR)spectrum of hemoglobin Zurich, after oxidation, storage and heating, showed several absorption derives in the high field region (g ≅ 2) which are indicative of hemichrome formation. Characteristic visible spectra of hemichromes were observed for oxidized Hb Zurich and for its spontaneous precipitate. The proportional increase of EPR signals at g ≅ 2 and decrease at g = 6.37, the constant ratio of absorbance at 540 nm to 280 nm during heating, and the similarity of this ratio for spontaneously precipitated HbA and for Hb Zurich indicate that heme is not lost during the first steps of Hb Zurich denaturation. (author) [pt

  18. State and parameter estimation of two land surface models using the ensemble Kalman filter and the particle filter

    Directory of Open Access Journals (Sweden)

    H. Zhang

    2017-09-01

    Full Text Available Land surface models (LSMs use a large cohort of parameters and state variables to simulate the water and energy balance at the soil–atmosphere interface. Many of these model parameters cannot be measured directly in the field, and require calibration against measured fluxes of carbon dioxide, sensible and/or latent heat, and/or observations of the thermal and/or moisture state of the soil. Here, we evaluate the usefulness and applicability of four different data assimilation methods for joint parameter and state estimation of the Variable Infiltration Capacity Model (VIC-3L and the Community Land Model (CLM using a 5-month calibration (assimilation period (March–July 2012 of areal-averaged SPADE soil moisture measurements at 5, 20, and 50 cm depths in the Rollesbroich experimental test site in the Eifel mountain range in western Germany. We used the EnKF with state augmentation or dual estimation, respectively, and the residual resampling PF with a simple, statistically deficient, or more sophisticated, MCMC-based parameter resampling method. The performance of the calibrated LSM models was investigated using SPADE water content measurements of a 5-month evaluation period (August–December 2012. As expected, all DA methods enhance the ability of the VIC and CLM models to describe spatiotemporal patterns of moisture storage within the vadose zone of the Rollesbroich site, particularly if the maximum baseflow velocity (VIC or fractions of sand, clay, and organic matter of each layer (CLM are estimated jointly with the model states of each soil layer. The differences between the soil moisture simulations of VIC-3L and CLM are much larger than the discrepancies among the four data assimilation methods. The EnKF with state augmentation or dual estimation yields the best performance of VIC-3L and CLM during the calibration and evaluation period, yet results are in close agreement with the PF using MCMC resampling. Overall, CLM demonstrated the

  19. An Iterative Ensemble Kalman Filter with One-Step-Ahead Smoothing for State-Parameters Estimation of Contaminant Transport Models

    KAUST Repository

    Gharamti, M. E.; Ait-El-Fquih, Boujemaa; Hoteit, Ibrahim

    2015-01-01

    Numerical experiments are conducted with a two-dimensional synthetic subsurface transport model simulating the migration of a contaminant plume in a heterogenous aquifer domain. Contaminant concentration data are assimilated to estimate both the contaminant state and the hydraulic conductivity field. Assimilation runs are performed under imperfect modeling conditions and various observational scenarios. Simulation results suggest that the proposed scheme efficiently recovers both the contaminant state and the aquifer conductivity, providing more accurate estimates than the standard Joint and Dual EnKFs in all tested scenarios. Iterating on the update step of the new scheme further enhances the proposed filter’s behavior. In term of computational cost, the new Joint-EnKF is almost equivalent to that of the Dual-EnKF, but requires twice more model integrations than the standard Joint-EnKF.

  20. Climate change effects on wildland fire risk in the Northeastern and Great Lakes states predicted by a downscaled multi-model ensemble

    Science.gov (United States)

    Kerr, Gaige Hunter; DeGaetano, Arthur T.; Stoof, Cathelijne R.; Ward, Daniel

    2018-01-01

    This study is among the first to investigate wildland fire risk in the Northeastern and the Great Lakes states under a changing climate. We use a multi-model ensemble (MME) of regional climate models from the Coordinated Regional Downscaling Experiment (CORDEX) together with the Canadian Forest Fire Weather Index System (CFFWIS) to understand changes in wildland fire risk through differences between historical simulations and future projections. Our results are relatively homogeneous across the focus region and indicate modest increases in the magnitude of fire weather indices (FWIs) during northern hemisphere summer. The most pronounced changes occur in the date of the initialization of CFFWIS and peak of the wildland fire season, which in the future are trending earlier in the year, and in the significant increases in the length of high-risk episodes, defined by the number of consecutive days with FWIs above the current 95th percentile. Further analyses show that these changes are most closely linked to expected changes in the focus region's temperature and precipitation. These findings relate to the current understanding of particulate matter vis-à-vis wildfires and have implications for human health and local and regional changes in radiative forcings. When considering current fire management strategies which could be challenged by increasing wildland fire risk, fire management agencies could adapt new strategies to improve awareness, prevention, and resilience to mitigate potential impacts to critical infrastructure and population.

  1. Transient regional climate change: analysis of the summer climate response in a high-resolution, century-scale, ensemble experiment over the continental United States

    Science.gov (United States)

    Diffenbaugh, Noah S.; Ashfaq, Moetasim; Scherer, Martin

    2013-01-01

    Integrating the potential for climate change impacts into policy and planning decisions requires quantification of the emergence of sub-regional climate changes that could occur in response to transient changes in global radiative forcing. Here we report results from a high-resolution, century-scale, ensemble simulation of climate in the United States, forced by atmospheric constituent concentrations from the Special Report on Emissions Scenarios (SRES) A1B scenario. We find that 21st century summer warming permanently emerges beyond the baseline decadal-scale variability prior to 2020 over most areas of the continental U.S. Permanent emergence beyond the baseline annual-scale variability shows much greater spatial heterogeneity, with emergence occurring prior to 2030 over areas of the southwestern U.S., but not prior to the end of the 21st century over much of the southcentral and southeastern U.S. The pattern of emergence of robust summer warming contrasts with the pattern of summer warming magnitude, which is greatest over the central U.S. and smallest over the western U.S. In addition to stronger warming, the central U.S. also exhibits stronger coupling of changes in surface air temperature, precipitation, and moisture and energy fluxes, along with changes in atmospheric circulation towards increased anticylonic anomalies in the mid-troposphere and a poleward shift in the mid-latitude jet aloft. However, as a fraction of the baseline variability, the transient warming over the central U.S. is smaller than the warming over the southwestern or northeastern U.S., delaying the emergence of the warming signal over the central U.S. Our comparisons with observations and the Coupled Model Intercomparison Project Phase 3 (CMIP3) ensemble of global climate model experiments suggest that near-term global warming is likely to cause robust sub-regional-scale warming over areas that exhibit relatively little baseline variability. In contrast, where there is greater

  2. Estimating the sensitivity of a regional atmospheric model to a sea state dependent roughness using ensemble calculations

    Energy Technology Data Exchange (ETDEWEB)

    Weisse, R.; Heyen, H.; Storch, H. von [GKSS-Forschungszentrum Geesthacht GmbH (Germany). Inst. fuer Hydrophysik

    1999-07-01

    The sensitivity of an atmospheric high resolution limited area model to a sea state dependent roughness is examined. Two sets of Monte Carlo experiments are compared with each other, one set with a sea state dependent roughness, the other with a roughness parameterized by the standard Charnock relation. From the climatic point of view, i.e., on time scales of months and longer, the differences of mean and standard deviation between the two sets are small and exceed, for instance in winter, where the differences are largest, rarely 0.4 hPa. From the forecasters' point of view, i.e., locally and on a daily time scale, differences of several hPa may occur, but generally differences are smaller than 1 hPa, too. It is concluded that on longer time scales the Charnock relation is a reasonable parameterization in global and regional atmospheric climate models. It is illustrated, too, that the comparison of single realizations, a common practice in regional sensitivity studies, can be misleading. Large differences were found between individual realizations, suggesting a considerable impact of the sea state dependent roughness on the atmosphere. However, it is shown that these differences are to a large fraction caused by internal variability of the atmospheric model itself. (orig.) [German] Die Sensitivitaet eines atmosphaerischen Regionalmodells bezueglich einer seegangsabhaengigen Rauhigkeit wird mittels Ensemblerechnungen untersucht. Dazu werden eine Reihe von Monte-Carlo-Experimenten mit und ohne seegangsabhaengige Rauhigkeit verglichen. Im letzten Fall wird die Charnock-Relation zur Bestimmung der Rauhigkeit verwendet. Auf Zeitskalen von Monaten und laenger sind die Unterschiede zwischen den Experimenten mit und denen ohne seegangsabhaengige Rauhigkeit gering. Auf der lokalen und der taeglichen Skala koennen jedoch Unterschiede von einigen hPa im Bodenluftdruckfeld auftreten. Es wird gezeigt, dass diese Unterschiede jedoch weniger eine Reaktion des

  3. Multilevel ensemble Kalman filter

    KAUST Repository

    Chernov, Alexey; Hoel, Haakon; Law, Kody; Nobile, Fabio; Tempone, Raul

    2016-01-01

    This work embeds a multilevel Monte Carlo (MLMC) sampling strategy into the Monte Carlo step of the ensemble Kalman filter (EnKF). In terms of computational cost vs. approximation error the asymptotic performance of the multilevel ensemble Kalman filter (MLEnKF) is superior to the EnKF s.

  4. Entropy of network ensembles

    Science.gov (United States)

    Bianconi, Ginestra

    2009-03-01

    In this paper we generalize the concept of random networks to describe network ensembles with nontrivial features by a statistical mechanics approach. This framework is able to describe undirected and directed network ensembles as well as weighted network ensembles. These networks might have nontrivial community structure or, in the case of networks embedded in a given space, they might have a link probability with a nontrivial dependence on the distance between the nodes. These ensembles are characterized by their entropy, which evaluates the cardinality of networks in the ensemble. In particular, in this paper we define and evaluate the structural entropy, i.e., the entropy of the ensembles of undirected uncorrelated simple networks with given degree sequence. We stress the apparent paradox that scale-free degree distributions are characterized by having small structural entropy while they are so widely encountered in natural, social, and technological complex systems. We propose a solution to the paradox by proving that scale-free degree distributions are the most likely degree distribution with the corresponding value of the structural entropy. Finally, the general framework we present in this paper is able to describe microcanonical ensembles of networks as well as canonical or hidden-variable network ensembles with significant implications for the formulation of network-constructing algorithms.

  5. Multilevel ensemble Kalman filter

    KAUST Repository

    Chernov, Alexey

    2016-01-06

    This work embeds a multilevel Monte Carlo (MLMC) sampling strategy into the Monte Carlo step of the ensemble Kalman filter (EnKF). In terms of computational cost vs. approximation error the asymptotic performance of the multilevel ensemble Kalman filter (MLEnKF) is superior to the EnKF s.

  6. The classicality and quantumness of a quantum ensemble

    International Nuclear Information System (INIS)

    Zhu Xuanmin; Pang Shengshi; Wu Shengjun; Liu Quanhui

    2011-01-01

    In this Letter, we investigate the classicality and quantumness of a quantum ensemble. We define a quantity called ensemble classicality based on classical cloning strategy (ECCC) to characterize how classical a quantum ensemble is. An ensemble of commuting states has a unit ECCC, while a general ensemble can have a ECCC less than 1. We also study how quantum an ensemble is by defining a related quantity called quantumness. We find that the classicality of an ensemble is closely related to how perfectly the ensemble can be cloned, and that the quantumness of the ensemble used in a quantum key distribution (QKD) protocol is exactly the attainable lower bound of the error rate in the sifted key. - Highlights: → A quantity is defined to characterize how classical a quantum ensemble is. → The classicality of an ensemble is closely related to the cloning performance. → Another quantity is also defined to investigate how quantum an ensemble is. → This quantity gives the lower bound of the error rate in a QKD protocol.

  7. Quark ensembles with infinite correlation length

    OpenAIRE

    Molodtsov, S. V.; Zinovjev, G. M.

    2014-01-01

    By studying quark ensembles with infinite correlation length we formulate the quantum field theory model that, as we show, is exactly integrable and develops an instability of its standard vacuum ensemble (the Dirac sea). We argue such an instability is rooted in high ground state degeneracy (for 'realistic' space-time dimensions) featuring a fairly specific form of energy distribution, and with the cutoff parameter going to infinity this inherent energy distribution becomes infinitely narrow...

  8. Musical ensembles in Ancient Mesapotamia

    NARCIS (Netherlands)

    Krispijn, T.J.H.; Dumbrill, R.; Finkel, I.

    2010-01-01

    Identification of musical instruments from ancient Mesopotamia by comparing musical ensembles attested in Sumerian and Akkadian texts with depicted ensembles. Lexicographical contributions to the Sumerian and Akkadian lexicon.

  9. Simulated pressure denaturation thermodynamics of ubiquitin.

    Science.gov (United States)

    Ploetz, Elizabeth A; Smith, Paul E

    2017-12-01

    Simulations of protein thermodynamics are generally difficult to perform and provide limited information. It is desirable to increase the degree of detail provided by simulation and thereby the potential insight into the thermodynamic properties of proteins. In this study, we outline how to analyze simulation trajectories to decompose conformation-specific, parameter free, thermodynamically defined protein volumes into residue-based contributions. The total volumes are obtained using established methods from Fluctuation Solution Theory, while the volume decomposition is new and is performed using a simple proximity method. Native and fully extended ubiquitin are used as the test conformations. Changes in the protein volumes are then followed as a function of pressure, allowing for conformation-specific protein compressibility values to also be obtained. Residue volume and compressibility values indicate significant contributions to protein denaturation thermodynamics from nonpolar and coil residues, together with a general negative compressibility exhibited by acidic residues. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Extension of the GHJW theorem for operator ensembles

    International Nuclear Information System (INIS)

    Choi, Jeong Woon; Hong, Dowon; Chang, Ku-Young; Chi, Dong Pyo; Lee, Soojoon

    2011-01-01

    The Gisin-Hughston-Jozsa-Wootters theorem plays an important role in analyzing various theories about quantum information, quantum communication, and quantum cryptography. It means that any purifications on the extended system which yield indistinguishable state ensembles on their subsystem should have a specific local unitary relation. In this Letter, we show that the local relation is also established even when the indistinguishability of state ensembles is extended to that of operator ensembles.

  11. 27 CFR 19.464 - Denatured spirits inventories.

    Science.gov (United States)

    2010-04-01

    ... of Articles Inventories § 19.464 Denatured spirits inventories. Each proprietor shall take a physical inventory of all denatured spirits in the processing account at the close of each calendar quarter and at... inventories. 19.464 Section 19.464 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE...

  12. 27 CFR 20.144 - Packages of completely denatured alcohol.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Packages of completely denatured alcohol. 20.144 Section 20.144 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT OF THE TREASURY LIQUORS DISTRIBUTION AND USE OF DENATURED ALCOHOL AND RUM Sale...

  13. 27 CFR 20.261 - Records of completely denatured alcohol.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Records of completely denatured alcohol. 20.261 Section 20.261 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT OF THE TREASURY LIQUORS DISTRIBUTION AND USE OF DENATURED ALCOHOL AND RUM...

  14. Guanidinium-Induced Denaturation by Breaking of Salt Bridges.

    Science.gov (United States)

    Meuzelaar, Heleen; Panman, Matthijs R; Woutersen, Sander

    2015-12-07

    Despite its wide use as a denaturant, the mechanism by which guanidinium (Gdm(+) ) induces protein unfolding remains largely unclear. Herein, we show evidence that Gdm(+) can induce denaturation by disrupting salt bridges that stabilize the folded conformation. We study the Gdm(+) -induced denaturation of a series of peptides containing Arg/Glu and Lys/Glu salt bridges that either stabilize or destabilize the folded conformation. The peptides containing stabilizing salt bridges are found to be denatured much more efficiently by Gdm(+) than the peptides containing destabilizing salt bridges. Complementary 2D-infrared measurements suggest a denaturation mechanism in which Gdm(+) binds to side-chain carboxylate groups involved in salt bridges. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Ensemble Machine Learning Methods and Applications

    CERN Document Server

    Ma, Yunqian

    2012-01-01

    It is common wisdom that gathering a variety of views and inputs improves the process of decision making, and, indeed, underpins a democratic society. Dubbed “ensemble learning” by researchers in computational intelligence and machine learning, it is known to improve a decision system’s robustness and accuracy. Now, fresh developments are allowing researchers to unleash the power of ensemble learning in an increasing range of real-world applications. Ensemble learning algorithms such as “boosting” and “random forest” facilitate solutions to key computational issues such as face detection and are now being applied in areas as diverse as object trackingand bioinformatics.   Responding to a shortage of literature dedicated to the topic, this volume offers comprehensive coverage of state-of-the-art ensemble learning techniques, including various contributions from researchers in leading industrial research labs. At once a solid theoretical study and a practical guide, the volume is a windfall for r...

  16. Ensemble Data Mining Methods

    Science.gov (United States)

    Oza, Nikunj C.

    2004-01-01

    Ensemble Data Mining Methods, also known as Committee Methods or Model Combiners, are machine learning methods that leverage the power of multiple models to achieve better prediction accuracy than any of the individual models could on their own. The basic goal when designing an ensemble is the same as when establishing a committee of people: each member of the committee should be as competent as possible, but the members should be complementary to one another. If the members are not complementary, Le., if they always agree, then the committee is unnecessary---any one member is sufficient. If the members are complementary, then when one or a few members make an error, the probability is high that the remaining members can correct this error. Research in ensemble methods has largely revolved around designing ensembles consisting of competent yet complementary models.

  17. Ensemble Data Mining Methods

    Data.gov (United States)

    National Aeronautics and Space Administration — Ensemble Data Mining Methods, also known as Committee Methods or Model Combiners, are machine learning methods that leverage the power of multiple models to achieve...

  18. Ensembl variation resources

    Directory of Open Access Journals (Sweden)

    Marin-Garcia Pablo

    2010-05-01

    Full Text Available Abstract Background The maturing field of genomics is rapidly increasing the number of sequenced genomes and producing more information from those previously sequenced. Much of this additional information is variation data derived from sampling multiple individuals of a given species with the goal of discovering new variants and characterising the population frequencies of the variants that are already known. These data have immense value for many studies, including those designed to understand evolution and connect genotype to phenotype. Maximising the utility of the data requires that it be stored in an accessible manner that facilitates the integration of variation data with other genome resources such as gene annotation and comparative genomics. Description The Ensembl project provides comprehensive and integrated variation resources for a wide variety of chordate genomes. This paper provides a detailed description of the sources of data and the methods for creating the Ensembl variation databases. It also explores the utility of the information by explaining the range of query options available, from using interactive web displays, to online data mining tools and connecting directly to the data servers programmatically. It gives a good overview of the variation resources and future plans for expanding the variation data within Ensembl. Conclusions Variation data is an important key to understanding the functional and phenotypic differences between individuals. The development of new sequencing and genotyping technologies is greatly increasing the amount of variation data known for almost all genomes. The Ensembl variation resources are integrated into the Ensembl genome browser and provide a comprehensive way to access this data in the context of a widely used genome bioinformatics system. All Ensembl data is freely available at http://www.ensembl.org and from the public MySQL database server at ensembldb.ensembl.org.

  19. Highly Perturbed pKa Values in the Unfolded State of Hen Egg White Lysozyme

    OpenAIRE

    Bradley, John; O'Meara, Fergal; Farrell, Damien; Nielsen, Jens Erik

    2012-01-01

    The majority of pKa values in protein unfolded states are close to the amino acid model pKa values, thus reflecting the weak intramolecular interactions present in the unfolded ensemble of most proteins. We have carried out thermal denaturation measurements on the WT and eight mutants of HEWL from pH 1.5 to pH 11.0 to examine the unfolded state pKa values and the pH dependence of protein stability for this enzyme. The availability of accurate pKa values for the folded state of HEWL and separa...

  20. Demonstrating the value of larger ensembles in forecasting physical systems

    Directory of Open Access Journals (Sweden)

    Reason L. Machete

    2016-12-01

    Full Text Available Ensemble simulation propagates a collection of initial states forward in time in a Monte Carlo fashion. Depending on the fidelity of the model and the properties of the initial ensemble, the goal of ensemble simulation can range from merely quantifying variations in the sensitivity of the model all the way to providing actionable probability forecasts of the future. Whatever the goal is, success depends on the properties of the ensemble, and there is a longstanding discussion in meteorology as to the size of initial condition ensemble most appropriate for Numerical Weather Prediction. In terms of resource allocation: how is one to divide finite computing resources between model complexity, ensemble size, data assimilation and other components of the forecast system. One wishes to avoid undersampling information available from the model's dynamics, yet one also wishes to use the highest fidelity model available. Arguably, a higher fidelity model can better exploit a larger ensemble; nevertheless it is often suggested that a relatively small ensemble, say ~16 members, is sufficient and that larger ensembles are not an effective investment of resources. This claim is shown to be dubious when the goal is probabilistic forecasting, even in settings where the forecast model is informative but imperfect. Probability forecasts for a ‘simple’ physical system are evaluated at different lead times; ensembles of up to 256 members are considered. The pure density estimation context (where ensemble members are drawn from the same underlying distribution as the target differs from the forecasting context, where one is given a high fidelity (but imperfect model. In the forecasting context, the information provided by additional members depends also on the fidelity of the model, the ensemble formation scheme (data assimilation, the ensemble interpretation and the nature of the observational noise. The effect of increasing the ensemble size is quantified by

  1. Thermal denaturation of protein studied by terahertz time-domain spectroscopy

    Science.gov (United States)

    Fu, Xiuhua; Li, Xiangjun; Liu, Jianjun; Du, Yong; Hong, Zhi

    2012-12-01

    In this study, the absorption spectra of native or thermal protein were measured in 0.2-1.4THz using terahertz time-domain spectroscopy (THz-TDS) system at room temperature, their absorption spectra and the refractive spectra were obtained. Experimental results indicate that protein both has strong absorption but their characteristics were not distinct in the THz region, and the absorption decreased during thermal denatured state. In order to prove protein had been denatured, we used Differential scanning calorimeter (DSC) measured their denatured temperature, from their DSC heating traces, collagen Td=101℃, Bovine serum albumin Td=97℃. While we also combined the Fourier transform infrared spectrometer (FTIR) to investigate their secondary and tertiary structure before and after denatuation, but the results did not have the distinct changes. We turned the absorption spectra and the refractive spectra to the dielectric spectra, and used the one-stage Debye model simulated the terahertz dielectric spectra of protein before and after denaturation. This research proved that the terahertz spectrum technology is feasible in testing protein that were affected by temperature or other factors which can provide theoretical foundation in the further study about the THz spectrum of protein and peptide temperature stability.

  2. Thermal denaturation of A-DNA

    International Nuclear Information System (INIS)

    Valle-Orero, J; Wildes, A R; Theodorakopoulos, N; Cuesta-López, S; Peyrard, M; Garden, J-L; Danilkin, S

    2014-01-01

    The DNA molecule can take various conformational forms. Investigations focus mainly on the so-called ‘B-form’, schematically drawn in the famous paper by Watson and Crick [1]. This is the usual form of DNA in a biological environment and is the only form that is stable in an aqueous environment. Other forms, however, can teach us much about DNA. They have the same nucleotide base pairs for ‘building blocks’ as B-DNA, but with different relative positions, and studying these forms gives insight into the interactions between elements under conditions far from equilibrium in the B-form. Studying the thermal denaturation is particularly interesting because it provides a direct probe of those interactions which control the growth of the fluctuations when the ‘melting’ temperature is approached. Here we report such a study on the ‘A-form’ using calorimetry and neutron scattering. We show that it can be carried further than a similar study on B-DNA, requiring the improvement of thermodynamic models for DNA. (paper)

  3. Single-molecule denaturation mapping of DNA in nanofluidic channels

    DEFF Research Database (Denmark)

    Reisner, Walter; Larsen, Niels Bent; Silahtaroglu, Asli

    2010-01-01

    Here we explore the potential power of denaturation mapping as a single-molecule technique. By partially denaturing YOYO (R)-1-labeled DNA in nanofluidic channels with a combination of formamide and local heating, we obtain a sequence-dependent "barcode" corresponding to a series of local dips...... and peaks in the intensity trace along the extended molecule. We demonstrate that this structure arises from the physics of local denaturation: statistical mechanical calculations of sequence-dependent melting probability can predict the barcode to be observed experimentally for a given sequence...

  4. The semantic similarity ensemble

    Directory of Open Access Journals (Sweden)

    Andrea Ballatore

    2013-12-01

    Full Text Available Computational measures of semantic similarity between geographic terms provide valuable support across geographic information retrieval, data mining, and information integration. To date, a wide variety of approaches to geo-semantic similarity have been devised. A judgment of similarity is not intrinsically right or wrong, but obtains a certain degree of cognitive plausibility, depending on how closely it mimics human behavior. Thus selecting the most appropriate measure for a specific task is a significant challenge. To address this issue, we make an analogy between computational similarity measures and soliciting domain expert opinions, which incorporate a subjective set of beliefs, perceptions, hypotheses, and epistemic biases. Following this analogy, we define the semantic similarity ensemble (SSE as a composition of different similarity measures, acting as a panel of experts having to reach a decision on the semantic similarity of a set of geographic terms. The approach is evaluated in comparison to human judgments, and results indicate that an SSE performs better than the average of its parts. Although the best member tends to outperform the ensemble, all ensembles outperform the average performance of each ensemble's member. Hence, in contexts where the best measure is unknown, the ensemble provides a more cognitively plausible approach.

  5. Isothermal chemical denaturation of large proteins: Path-dependence and irreversibility.

    Science.gov (United States)

    Wafer, Lucas; Kloczewiak, Marek; Polleck, Sharon M; Luo, Yin

    2017-12-15

    State functions (e.g., ΔG) are path independent and quantitatively describe the equilibrium states of a thermodynamic system. Isothermal chemical denaturation (ICD) is often used to extrapolate state function parameters for protein unfolding in native buffer conditions. The approach is prudent when the unfolding/refolding processes are path independent and reversible, but may lead to erroneous results if the processes are not reversible. The reversibility was demonstrated in several early studies for smaller proteins, but was assumed in some reports for large proteins with complex structures. In this work, the unfolding/refolding of several proteins were systematically studied using an automated ICD instrument. It is shown that: (i) the apparent unfolding mechanism and conformational stability of large proteins can be denaturant-dependent, (ii) equilibration times for large proteins are non-trivial and may introduce significant error into calculations of ΔG, (iii) fluorescence emission spectroscopy may not correspond to other methods, such as circular dichroism, when used to measure protein unfolding, and (iv) irreversible unfolding and hysteresis can occur in the absence of aggregation. These results suggest that thorough confirmation of the state functions by, for example, performing refolding experiments or using additional denaturants, is needed when quantitatively studying the thermodynamics of protein unfolding using ICD. Copyright © 2017 Elsevier Inc. All rights reserved.

  6. Statistical ensembles in quantum mechanics

    International Nuclear Information System (INIS)

    Blokhintsev, D.

    1976-01-01

    The interpretation of quantum mechanics presented in this paper is based on the concept of quantum ensembles. This concept differs essentially from the canonical one by that the interference of the observer into the state of a microscopic system is of no greater importance than in any other field of physics. Owing to this fact, the laws established by quantum mechanics are not of less objective character than the laws governing classical statistical mechanics. The paradoxical nature of some statements of quantum mechanics which result from the interpretation of the wave functions as the observer's notebook greatly stimulated the development of the idea presented. (Auth.)

  7. Light water reactors with a denatured thorium fuel cycle

    International Nuclear Information System (INIS)

    1978-05-01

    Discussed in this paper is the performance of denatured thorium fuel cycles in PWR plants of conventional design, such as those currently in operation or under construction. Although some improvement in U 3 O 8 utilization is anticipated in PWRs optimized explicitly for the denatured thorium fuel cycle, this paper is limited to a discussion of the performance of denatured thorium fuels in conventional PWRs and consequently the data presented is representative of the use of thorium fuel in existing PWRs or those presently under construction. In subsequent sections of this paper, the design of the PWR, its performance on the denatured thorium fuel cycle, safety, accident and environmental considerations, and technological status and R and D requirements are discussed

  8. Equilibrium unfolding of A. niger RNase: pH dependence of chemical and thermal denaturation.

    Science.gov (United States)

    Kumar, Gundampati Ravi; Sharma, Anurag; Kumari, Moni; Jagannadham, Medicherla V; Debnath, Mira

    2011-08-01

    Equilibrium unfolding of A. niger RNase with chemical denaturants, for example GuHCl and urea, and thermal unfolding have been studied as a function of pH using fluorescence, far-UV, near-UV, and absorbance spectroscopy. Because of their ability to affect electrostatic interactions, pH and chemical denaturants have a marked effect on the stability, structure, and function of many globular proteins. ANS binding studies have been conducted to enable understanding of the folding mechanism of the protein in the presence of the denaturants. Spectroscopic studies by absorbance, fluorescence, and circular dichroism and use of K2D software revealed that the enzyme has α + β type secondary structure with approximately 29% α-helix, 24% β-sheet, and 47% random coil. Under neutral conditions the enzyme is stable in urea whereas GuHCl-induced equilibrium unfolding was cooperative. A. niger RNase has little ANS binding even under neutral conditions. Multiple intermediates were populated during the pH-induced unfolding of A. niger RNase. Urea and temperature-induced unfolding of A. niger RNase into the molten globule-like state is non-cooperative, in contrast to the cooperativity seen with the native protein, suggesting the presence of two parts/domains, in the molecular structure of A. niger RNase, with different stability that unfolds in steps. Interestingly, the GuHCl-induced unfolding of the A state (molten globule state) of A. niger RNase is unique, because a low concentration of denaturant not only induces structural change but also facilitates transition from one molten globule like state (A(MG1)) into another (I(MG2)).

  9. Studying pressure denaturation of a protein by molecular dynamics simulations.

    Science.gov (United States)

    Sarupria, Sapna; Ghosh, Tuhin; García, Angel E; Garde, Shekhar

    2010-05-15

    Many globular proteins unfold when subjected to several kilobars of hydrostatic pressure. This "unfolding-up-on-squeezing" is counter-intuitive in that one expects mechanical compression of proteins with increasing pressure. Molecular simulations have the potential to provide fundamental understanding of pressure effects on proteins. However, the slow kinetics of unfolding, especially at high pressures, eliminates the possibility of its direct observation by molecular dynamics (MD) simulations. Motivated by experimental results-that pressure denatured states are water-swollen, and theoretical results-that water transfer into hydrophobic contacts becomes favorable with increasing pressure, we employ a water insertion method to generate unfolded states of the protein Staphylococcal Nuclease (Snase). Structural characteristics of these unfolded states-their water-swollen nature, retention of secondary structure, and overall compactness-mimic those observed in experiments. Using conformations of folded and unfolded states, we calculate their partial molar volumes in MD simulations and estimate the pressure-dependent free energy of unfolding. The volume of unfolding of Snase is negative (approximately -60 mL/mol at 1 bar) and is relatively insensitive to pressure, leading to its unfolding in the pressure range of 1500-2000 bars. Interestingly, once the protein is sufficiently water swollen, the partial molar volume of the protein appears to be insensitive to further conformational expansion or unfolding. Specifically, water-swollen structures with relatively low radii of gyration have partial molar volume that are similar to that of significantly more unfolded states. We find that the compressibility change on unfolding is negligible, consistent with experiments. We also analyze hydration shell fluctuations to comment on the hydration contributions to protein compressibility. Our study demonstrates the utility of molecular simulations in estimating volumetric properties

  10. Loss of conformational entropy in protein folding calculated using realistic ensembles and its implications for NMR-based calculations

    Science.gov (United States)

    Baxa, Michael C.; Haddadian, Esmael J.; Jumper, John M.; Freed, Karl F.; Sosnick, Tobin R.

    2014-01-01

    The loss of conformational entropy is a major contribution in the thermodynamics of protein folding. However, accurate determination of the quantity has proven challenging. We calculate this loss using molecular dynamic simulations of both the native protein and a realistic denatured state ensemble. For ubiquitin, the total change in entropy is TΔSTotal = 1.4 kcal⋅mol−1 per residue at 300 K with only 20% from the loss of side-chain entropy. Our analysis exhibits mixed agreement with prior studies because of the use of more accurate ensembles and contributions from correlated motions. Buried side chains lose only a factor of 1.4 in the number of conformations available per rotamer upon folding (ΩU/ΩN). The entropy loss for helical and sheet residues differs due to the smaller motions of helical residues (TΔShelix−sheet = 0.5 kcal⋅mol−1), a property not fully reflected in the amide N-H and carbonyl C=O bond NMR order parameters. The results have implications for the thermodynamics of folding and binding, including estimates of solvent ordering and microscopic entropies obtained from NMR. PMID:25313044

  11. Thermal denaturation of type I collagen vitrified gels

    International Nuclear Information System (INIS)

    Xia, Zhiyong; Calderon-Colon, Xiomara; Trexler, Morgana; Elisseeff, Jennifer; Guo, Qiongyu

    2012-01-01

    Highlights: ► We analyzed the denaturation of vitrigels synthesized under different conditions. ► Overall denaturation kinetics consisted of both reversible and irreversible steps. ► More stable vitrigels were formed under high level of vitrification. - Abstract: The denaturation kinetics of type I collagen vitrigels synthesized under different vitrification time and temperature were analyzed by the classical Kissinger approach and the advanced model free kinetics (AMFK) using the Vyazovkin algorithm. The AMFK successfully elucidated the overall denaturation into reversible and irreversible processes. Depending on vitrification conditions, the activation energy for the irreversible process ranged from 100 to 200 kJ/mol, and the reversible enthalpy ranged from 250 to 300 kJ/mol. All of these values increased with the vitrification time and temperature, indicating that a more stable and complex structure formed with increased vitrification. The classical Kissinger method predicted the presence of a critical temperate of approximately 60 °C for the transition between reversible and irreversible processes. Scanning electron microscopy revealed the presence of fibril structures in vitrigels both before and after full denaturation; however the fibrils had became thicker and rougher after denaturation.

  12. Chemical Denaturants Smoothen Ruggedness on the Free Energy Landscape of Protein Folding.

    Science.gov (United States)

    Malhotra, Pooja; Jethva, Prashant N; Udgaonkar, Jayant B

    2017-08-08

    To characterize experimentally the ruggedness of the free energy landscape of protein folding is challenging, because the distributed small free energy barriers are usually dominated by one, or a few, large activation free energy barriers. This study delineates changes in the roughness of the free energy landscape by making use of the observation that a decrease in ruggedness is accompanied invariably by an increase in folding cooperativity. Hydrogen exchange (HX) coupled to mass spectrometry was used to detect transient sampling of local energy minima and the global unfolded state on the free energy landscape of the small protein single-chain monellin. Under native conditions, local noncooperative openings result in interconversions between Boltzmann-distributed intermediate states, populated on an extremely rugged "uphill" energy landscape. The cooperativity of these interconversions was increased by selectively destabilizing the native state via mutations, and further by the addition of a chemical denaturant. The perturbation of stability alone resulted in seven backbone amide sites exchanging cooperatively. The size of the cooperatively exchanging and/or unfolding unit did not depend on the extent of protein destabilization. Only upon the addition of a denaturant to a destabilized mutant variant did seven additional backbone amide sites exchange cooperatively. Segmentwise analysis of the HX kinetics of the mutant variants further confirmed that the observed increase in cooperativity was due to the smoothing of the ruggedness of the free energy landscape of folding of the protein by the chemical denaturant.

  13. Transurethral radiofrequency collagen denaturation for the treatment of women with urinary incontinence.

    Science.gov (United States)

    Kang, Diana; Han, Julia; Neuberger, Molly M; Moy, M Louis; Wallace, Sheila A; Alonso-Coello, Pablo; Dahm, Philipp

    2015-03-18

    evidence using the GRADE (Grading of Recommendations Assessment, Development and Evaluation) approach. We included in the analysis one small sham-controlled randomised trial of 173 women performed in the United States. Participants enrolled in this study had been diagnosed with stress UI and were randomly assigned to transurethral radiofrequency collagen denaturation (treatment) or a sham surgery using a non-functioning catheter (no treatment). Mean age of participants in the 12-month multi-centre trial was 50 years (range 22 to 76 years).Of three patient-important primary outcomes selected for this systematic review, the number of women reporting UI symptoms after intervention was not reported. No serious adverse events were reported for the transurethral radiofrequency collagen denaturation arm or the sham treatment arm during the 12-month trial. Owing to high risk of bias and imprecision, we downgraded the quality of evidence for this outcome to low. The effect of transurethral radiofrequency collagen denaturation on the number of women with an incontinence quality of life (I-QOL) score improvement ≥ 10 points at 12 months was as follows: RR 1.11, 95% CI 0.77 to 1.62; participants = 142, but the confidence interval was wide. For this outcome, the quality of evidence was also low as the result of high risk of bias and imprecision.We found no evidence on the number of women undergoing repeat continence surgery. The risk of other adverse events (pain/dysuria (RR 5.73, 95% CI 0.75 to 43.70; participants = 173); new detrusor overactivity (RR 1.36, 95% CI 0.63 to 2.93; participants = 173); and urinary tract infection (RR 0.95, 95% CI 0.24 to 3.86; participants = 173) could not be established reliably as the trial was small. Evidence was insufficient for assessment of whether use of transurethral radiofrequency collagen denaturation was associated with an increased rate of urinary retention, haematuria and hesitancy compared with sham treatment in 173 participants. The GRADE

  14. Neural Network Ensembles

    DEFF Research Database (Denmark)

    Hansen, Lars Kai; Salamon, Peter

    1990-01-01

    We propose several means for improving the performance an training of neural networks for classification. We use crossvalidation as a tool for optimizing network parameters and architecture. We show further that the remaining generalization error can be reduced by invoking ensembles of similar...... networks....

  15. Calorimetric studies of the thermal denaturation of cytochrome c peroxidase

    International Nuclear Information System (INIS)

    Kresheck, G.C.; Erman, J.E.

    1988-01-01

    Two endotherms are observed by differential scanning calorimetry during the thermal denaturation of cytochrome c peroxidase at pH 7.0. The transition midpoint temperatures (t/sub m/) were 43.9 +- 1.4 and 63.3 +- 1.6 0 C, independent of concentration. The two endotherms were observed at all pH values between 4 and 8, with the transition temperatures varying with pH. Precipitation was observed between pH 4 and 6, and only qualitative data are presented for this region. The thermal unfolding of cytochrome c peroxidase was sensitive to the presence and ligation state of the heme. Only a single endotherm was observed for the unfolding of the apoprotein, and this transition was similar to the high-temperature transition in the holoenzyme. Addition of KCN to the holoenzyme increases the midpoint of the high-temperature transition whereas the low-temperature transition was increased upon addition of KF. Binding of the natural substrate ferricytochrome c to the enzyme increases the low-temperature transition by 4.8 +- 1.3 0 C but has no effect on the high-temperature transition at pH 7. The presence of cytochrome c peroxidase decreases the stability of cytochrome c, and both proteins appear to unfold simultaneously. The results are discussed in terms of the two domains evident in the X-ray crystallographic structure of cytochrome c peroxidase

  16. Dynamics of Ionic Liquid-Assisted Refolding of Denatured Cytochrome c: A Study of Preferential Interactions toward Renaturation.

    Science.gov (United States)

    Singh, Upendra Kumar; Patel, Rajan

    2018-05-25

    In vitro refolding of denatured protein and the influence of the alkyl chain on the refolding of a protein were tested using long chain imidazolium chloride salts, 1-methyl-3-octylimidazolium chloride [C 8 mim][Cl], and 1-decyl-3-methylimidazolium chloride [C 10 mim][Cl]. The horse heart cytochrome c (h-cyt c) was denatured by urea and guanidinium hydrochloride (GdnHCl), as well as by base-induced denaturation at pH 13, to provide a broad overview of the overall refolding behavior. The variation in the alkyl chain of the ionic liquids (ILs) showed a profound effect on the refolding of denatured h-cyt c. The ligand-induced refolding was correlated to understand the mechanism of the conformational stability of proteins in aqueous solutions of ILs. The results showed that the long chain ILs having the [C 8 mim] + and [C 10 mim] + cations promote the refolding of alkali-denatured h-cyt c. The IL having the [C 10 mim] + cation efficiently refolded the alkali-denatured h-cyt c with the formation of the MG state, whereas the IL having the [C 8 mim] + cation, which is known to be compatible for protein stability, shows slight refolding and forms a different transition state. The lifetime results show successful refolding of alkaline-denatured h-cyt c by both of the ILs, however, more refolding was observed in the case of [C 10 mim][Cl], and this was correlated with the fast and medium lifetimes (τ 1 and τ 2 ) obtained, which show an increase accompanied by an increase in secondary structure. The hydrophobic interactions plays an important role in the refolding of chemically and alkali-denatured h-cyt c by long chain imidazolium ILs. The formation of the MG state by [C 10 mim][Cl] was also confirmed, as some regular structure exists far below the CMC of IL. The overall results suggested that the [C 10 mim] + cation bound to the unfolded h-cyt c triggers its refolding by electrostatic and hydrophobic interactions that stabilize the MG state.

  17. Parallel quantum computing in a single ensemble quantum computer

    International Nuclear Information System (INIS)

    Long Guilu; Xiao, L.

    2004-01-01

    We propose a parallel quantum computing mode for ensemble quantum computer. In this mode, some qubits are in pure states while other qubits are in mixed states. It enables a single ensemble quantum computer to perform 'single-instruction-multidata' type of parallel computation. Parallel quantum computing can provide additional speedup in Grover's algorithm and Shor's algorithm. In addition, it also makes a fuller use of qubit resources in an ensemble quantum computer. As a result, some qubits discarded in the preparation of an effective pure state in the Schulman-Varizani and the Cleve-DiVincenzo algorithms can be reutilized

  18. Representing Color Ensembles.

    Science.gov (United States)

    Chetverikov, Andrey; Campana, Gianluca; Kristjánsson, Árni

    2017-10-01

    Colors are rarely uniform, yet little is known about how people represent color distributions. We introduce a new method for studying color ensembles based on intertrial learning in visual search. Participants looked for an oddly colored diamond among diamonds with colors taken from either uniform or Gaussian color distributions. On test trials, the targets had various distances in feature space from the mean of the preceding distractor color distribution. Targets on test trials therefore served as probes into probabilistic representations of distractor colors. Test-trial response times revealed a striking similarity between the physical distribution of colors and their internal representations. The results demonstrate that the visual system represents color ensembles in a more detailed way than previously thought, coding not only mean and variance but, most surprisingly, the actual shape (uniform or Gaussian) of the distribution of colors in the environment.

  19. Tailored Random Graph Ensembles

    International Nuclear Information System (INIS)

    Roberts, E S; Annibale, A; Coolen, A C C

    2013-01-01

    Tailored graph ensembles are a developing bridge between biological networks and statistical mechanics. The aim is to use this concept to generate a suite of rigorous tools that can be used to quantify and compare the topology of cellular signalling networks, such as protein-protein interaction networks and gene regulation networks. We calculate exact and explicit formulae for the leading orders in the system size of the Shannon entropies of random graph ensembles constrained with degree distribution and degree-degree correlation. We also construct an ergodic detailed balance Markov chain with non-trivial acceptance probabilities which converges to a strictly uniform measure and is based on edge swaps that conserve all degrees. The acceptance probabilities can be generalized to define Markov chains that target any alternative desired measure on the space of directed or undirected graphs, in order to generate graphs with more sophisticated topological features.

  20. The Effects of Classical Guitar Ensembles on Student Self-Perceptions and Acquisition of Music Skills

    Science.gov (United States)

    Kramer, John R.

    2012-01-01

    Classical guitar ensembles are increasing in the United States as popular alternatives to band, choir, and orchestra. Classical guitar ensembles are offered at many middle and high schools as fine arts electives as one of the only options for classical guitarists to participate in ensembles. The purpose of this study was to explore the development…

  1. Pressure-assisted cold denaturation of hen egg white lysozyme: the influence of co-solvents probed by hydrogen exchange nuclear magnetic resonance.

    Science.gov (United States)

    Vogtt, K; Winter, R

    2005-08-01

    COSY proton nuclear magnetic resonance was used to measure the exchange rates of amide protons of hen egg white lysozyme (HEWL) in the pressure-assisted cold-denatured state and in the heat-denatured state. After dissolving lysozyme in deuterium oxide buffer, labile protons exchange for deuterons in such a way that exposed protons are substituted rapidly, whereas "protected" protons within structured parts of the protein are substituted slowly. The exchange rates k obs were determined for HEWL under heat treatment (80 degrees C) and under high pressure conditions at low temperature (3.75 kbar, -13 degrees C). Moreover, the influence of co-solvents (sorbitol, urea) on the exchange rate was examined under pressure-assisted cold denaturation conditions, and the corresponding protection factors, P, were determined. The exchange kinetics upon heat treatment was found to be a two-step process with initial slow exchange followed by a fast one, showing residual protection in the slow-exchange state and P-factors in the random-coil-like range for the final temperature-denatured state. Addition of sorbitol (500 mM) led to an increase of P-factors for the pressure-assisted cold denatured state, but not for the heat-denatured state. The presence of 2 M urea resulted in a drastic decrease of the P-factors of the pressure-assisted cold denatured state. For both types of co-solvents, the effect they exert appears to be cooperative, i.e., no particular regions within the protein can be identified with significantly diverse changes of P-factors.

  2. Pressure-assisted cold denaturation of hen egg white lysozyme: the influence of co-solvents probed by hydrogen exchange nuclear magnetic resonance

    Directory of Open Access Journals (Sweden)

    K. Vogtt

    2005-08-01

    Full Text Available COSY proton nuclear magnetic resonance was used to measure the exchange rates of amide protons of hen egg white lysozyme (HEWL in the pressure-assisted cold-denatured state and in the heat-denatured state. After dissolving lysozyme in deuterium oxide buffer, labile protons exchange for deuterons in such a way that exposed protons are substituted rapidly, whereas "protected" protons within structured parts of the protein are substituted slowly. The exchange rates k obs were determined for HEWL under heat treatment (80ºC and under high pressure conditions at low temperature (3.75 kbar, -13ºC. Moreover, the influence of co-solvents (sorbitol, urea on the exchange rate was examined under pressure-assisted cold denaturation conditions, and the corresponding protection factors, P, were determined. The exchange kinetics upon heat treatment was found to be a two-step process with initial slow exchange followed by a fast one, showing residual protection in the slow-exchange state and P-factors in the random-coil-like range for the final temperature-denatured state. Addition of sorbitol (500 mM led to an increase of P-factors for the pressure-assisted cold denatured state, but not for the heat-denatured state. The presence of 2 M urea resulted in a drastic decrease of the P-factors of the pressure-assisted cold denatured state. For both types of co-solvents, the effect they exert appears to be cooperative, i.e., no particular regions within the protein can be identified with significantly diverse changes of P-factors.

  3. A J-modulated protonless NMR experiment characterizes the conformational ensemble of the intrinsically disordered protein WIP

    Energy Technology Data Exchange (ETDEWEB)

    Rozentur-Shkop, Eva; Goobes, Gil; Chill, Jordan H., E-mail: Jordan.Chill@biu.ac.il [Bar Ilan University, Department of Chemistry (Israel)

    2016-12-15

    Intrinsically disordered proteins (IDPs) are multi-conformational polypeptides that lack a single stable three-dimensional structure. It has become increasingly clear that the versatile IDPs play key roles in a multitude of biological processes, and, given their flexible nature, NMR is a leading method to investigate IDP behavior on the molecular level. Here we present an IDP-tailored J-modulated experiment designed to monitor changes in the conformational ensemble characteristic of IDPs by accurately measuring backbone one- and two-bond J({sup 15}N,{sup 13}Cα) couplings. This concept was realized using a unidirectional (H)NCO {sup 13}C-detected experiment suitable for poor spectral dispersion and optimized for maximum coverage of amino acid types. To demonstrate the utility of this approach we applied it to the disordered actin-binding N-terminal domain of WASp interacting protein (WIP), a ubiquitous key modulator of cytoskeletal changes in a range of biological systems. One- and two-bond J({sup 15}N,{sup 13}Cα) couplings were acquired for WIP residues 2–65 at various temperatures, and in denaturing and crowding environments. Under native conditions fitted J-couplings identified in the WIP conformational ensemble a propensity for extended conformation at residues 16–23 and 45–60, and a helical tendency at residues 28–42. These findings are consistent with a previous study of the based upon chemical shift and RDC data and confirm that the WIP{sup 2–65} conformational ensemble is biased towards the structure assumed by this fragment in its actin-bound form. The effects of environmental changes upon this ensemble were readily apparent in the J-coupling data, which reflected a significant decrease in structural propensity at higher temperatures, in the presence of 8 M urea, and under the influence of a bacterial cell lysate. The latter suggests that crowding can cause protein unfolding through protein–protein interactions that stabilize the unfolded

  4. Heavy water reactors on the denatured thorium cycles

    International Nuclear Information System (INIS)

    1978-05-01

    This paper presents preliminary technical and economic data to INFCE on the denatured U-233/Thorium fuel cycle for use in early comparisons of alternate nuclear systems. The once-through uranium fuel cycle is discussed in a companion paper. In presenting this preliminary information at this time, it is recognized that there are several other denatured thorium fuel cycles of potential interest, such as the U-235/thorium cycle which could be implemented at an earlier date. Information on these alternate cycles is currently being developed, and will be provided to INFCE when available

  5. On the radioimmunological determination of native and heat denaturated protein

    International Nuclear Information System (INIS)

    Menzel, E.J.; Glatz, F.; Technische Univ., Vienna

    1981-01-01

    Precipitation radioimmunoassay, solid phase radioimmunoassay and passive hemagglutination were examined for their efficiency in the determination of native or denaturated soy proteins. Native as well as autoclaved soy protein could be determined quantitatively in the precipitation radioimmunoassay, using antisera directed against the native product. In the solid phase technique only the autoclaved soy protein could be detected with high sensitivity. In the passive hemagglutination reaction, no agglutination could be observed with erythrocytes coated with autoclaved soy protein. Only antisera against the denaturated (autoclaved) soy protein agglutinated these erythrocytes. (orig.) [de

  6. Ensemble Kalman methods for inverse problems

    International Nuclear Information System (INIS)

    Iglesias, Marco A; Law, Kody J H; Stuart, Andrew M

    2013-01-01

    The ensemble Kalman filter (EnKF) was introduced by Evensen in 1994 (Evensen 1994 J. Geophys. Res. 99 10143–62) as a novel method for data assimilation: state estimation for noisily observed time-dependent problems. Since that time it has had enormous impact in many application domains because of its robustness and ease of implementation, and numerical evidence of its accuracy. In this paper we propose the application of an iterative ensemble Kalman method for the solution of a wide class of inverse problems. In this context we show that the estimate of the unknown function that we obtain with the ensemble Kalman method lies in a subspace A spanned by the initial ensemble. Hence the resulting error may be bounded above by the error found from the best approximation in this subspace. We provide numerical experiments which compare the error incurred by the ensemble Kalman method for inverse problems with the error of the best approximation in A, and with variants on traditional least-squares approaches, restricted to the subspace A. In so doing we demonstrate that the ensemble Kalman method for inverse problems provides a derivative-free optimization method with comparable accuracy to that achieved by traditional least-squares approaches. Furthermore, we also demonstrate that the accuracy is of the same order of magnitude as that achieved by the best approximation. Three examples are used to demonstrate these assertions: inversion of a compact linear operator; inversion of piezometric head to determine hydraulic conductivity in a Darcy model of groundwater flow; and inversion of Eulerian velocity measurements at positive times to determine the initial condition in an incompressible fluid. (paper)

  7. Topological quantization of ensemble averages

    International Nuclear Information System (INIS)

    Prodan, Emil

    2009-01-01

    We define the current of a quantum observable and, under well-defined conditions, we connect its ensemble average to the index of a Fredholm operator. The present work builds on a formalism developed by Kellendonk and Schulz-Baldes (2004 J. Funct. Anal. 209 388) to study the quantization of edge currents for continuous magnetic Schroedinger operators. The generalization given here may be a useful tool to scientists looking for novel manifestations of the topological quantization. As a new application, we show that the differential conductance of atomic wires is given by the index of a certain operator. We also comment on how the formalism can be used to probe the existence of edge states

  8. Imprinting and recalling cortical ensembles.

    Science.gov (United States)

    Carrillo-Reid, Luis; Yang, Weijian; Bando, Yuki; Peterka, Darcy S; Yuste, Rafael

    2016-08-12

    Neuronal ensembles are coactive groups of neurons that may represent building blocks of cortical circuits. These ensembles could be formed by Hebbian plasticity, whereby synapses between coactive neurons are strengthened. Here we report that repetitive activation with two-photon optogenetics of neuronal populations from ensembles in the visual cortex of awake mice builds neuronal ensembles that recur spontaneously after being imprinted and do not disrupt preexisting ones. Moreover, imprinted ensembles can be recalled by single- cell stimulation and remain coactive on consecutive days. Our results demonstrate the persistent reconfiguration of cortical circuits by two-photon optogenetics into neuronal ensembles that can perform pattern completion. Copyright © 2016, American Association for the Advancement of Science.

  9. Quark ensembles with the infinite correlation length

    Science.gov (United States)

    Zinov'ev, G. M.; Molodtsov, S. V.

    2015-01-01

    A number of exactly integrable (quark) models of quantum field theory with the infinite correlation length have been considered. It has been shown that the standard vacuum quark ensemble—Dirac sea (in the case of the space-time dimension higher than three)—is unstable because of the strong degeneracy of a state, which is due to the character of the energy distribution. When the momentum cutoff parameter tends to infinity, the distribution becomes infinitely narrow, leading to large (unlimited) fluctuations. Various vacuum ensembles—Dirac sea, neutral ensemble, color superconductor, and BCS state—have been compared. In the case of the color interaction between quarks, the BCS state has been certainly chosen as the ground state of the quark ensemble.

  10. Quark ensembles with the infinite correlation length

    International Nuclear Information System (INIS)

    Zinov’ev, G. M.; Molodtsov, S. V.

    2015-01-01

    A number of exactly integrable (quark) models of quantum field theory with the infinite correlation length have been considered. It has been shown that the standard vacuum quark ensemble—Dirac sea (in the case of the space-time dimension higher than three)—is unstable because of the strong degeneracy of a state, which is due to the character of the energy distribution. When the momentum cutoff parameter tends to infinity, the distribution becomes infinitely narrow, leading to large (unlimited) fluctuations. Various vacuum ensembles—Dirac sea, neutral ensemble, color superconductor, and BCS state—have been compared. In the case of the color interaction between quarks, the BCS state has been certainly chosen as the ground state of the quark ensemble

  11. Quark ensembles with the infinite correlation length

    Energy Technology Data Exchange (ETDEWEB)

    Zinov’ev, G. M. [National Academy of Sciences of Ukraine, Bogoliubov Institute for Theoretical Physics (Ukraine); Molodtsov, S. V., E-mail: molodtsov@itep.ru [Joint Institute for Nuclear Research (Russian Federation)

    2015-01-15

    A number of exactly integrable (quark) models of quantum field theory with the infinite correlation length have been considered. It has been shown that the standard vacuum quark ensemble—Dirac sea (in the case of the space-time dimension higher than three)—is unstable because of the strong degeneracy of a state, which is due to the character of the energy distribution. When the momentum cutoff parameter tends to infinity, the distribution becomes infinitely narrow, leading to large (unlimited) fluctuations. Various vacuum ensembles—Dirac sea, neutral ensemble, color superconductor, and BCS state—have been compared. In the case of the color interaction between quarks, the BCS state has been certainly chosen as the ground state of the quark ensemble.

  12. On-line Learning of Unlearnable True Teacher through Mobile Ensemble Teachers

    Science.gov (United States)

    Hirama, Takeshi; Hukushima, Koji

    2008-09-01

    The on-line learning of a hierarchical learning model is studied by a method based on statistical mechanics. In our model, a student of a simple perceptron learns from not a true teacher directly, but ensemble teachers who learn from a true teacher with a perceptron learning rule. Since the true teacher and ensemble teachers are expressed as nonmonotonic and simple perceptrons, respectively, the ensemble teachers go around the unlearnable true teacher with the distance between them fixed in an asymptotic steady state. The generalization performance of the student is shown to exceed that of the ensemble teachers in a transient state, as was shown in similar ensemble-teachers models. Furthermore, it is found that moving the ensemble teachers even in the steady state, in contrast to the fixed ensemble teachers, is efficient for the performance of the student.

  13. Single Molecular Level Probing of Structure and Dynamics of Papain Under Denaturation.

    Science.gov (United States)

    Sengupta, Bhaswati; Chaudhury, Apala; Das, Nilimesh; Sen, Pratik

    2017-01-01

    Papain is a cysteine protease enzyme present in papaya and known to help in digesting peptide. Thus the structure and function of the active site of papain is of interest. The objective of present study is to unveil the overall structural transformation and the local structural change around the active site of papain as a function of chemical denaturant. Papain has been tagged at Cys-25 with a thiol specific fluorescence probe N-(7- dimethylamino-4-methylcoumarin-3-yl) iodoacetamide (DACIA). Guanidine hydrochloride (GnHCl) has been used as the chemical denaturant. Steady state, time-resolved, and single molecular level fluorescence techniques was applied to map the change in the local environment. It is found that papain undergoes a two-step denaturation in the presence of GnHCl. Fluorescence correlation spectroscopic (FCS) data indicate that the size (hydrodynamic diameter) of native papain is ~36.8 Å, which steadily increases to ~53 Å in the presence of 6M GnHCl. FCS study also reveals that the conformational fluctuation time of papain is 6.3 µs in its native state, which decreased to 2.7 µs in the presence of 0.75 M GnHCl. Upon further increase in GnHCl concentration the conformational fluctuation time increase monotonically till 6 M GnHCl, where the time constant is measured as 14 µs. On the other hand, the measurement of ellipticity, hence the helical structure, by circular dichroism spectroscopy is found to be incapable to capture such structural transformation. It is concluded that in the presence of small amount of GnHCl the active site of papain takes up a more compact structure (although the overall size increases) than in the native state, which has been designated as the intermediate state. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  14. Multilevel ensemble Kalman filtering

    KAUST Repository

    Hoel, Hakon

    2016-06-14

    This work embeds a multilevel Monte Carlo sampling strategy into the Monte Carlo step of the ensemble Kalman filter (EnKF) in the setting of finite dimensional signal evolution and noisy discrete-time observations. The signal dynamics is assumed to be governed by a stochastic differential equation (SDE), and a hierarchy of time grids is introduced for multilevel numerical integration of that SDE. The resulting multilevel EnKF is proved to asymptotically outperform EnKF in terms of computational cost versus approximation accuracy. The theoretical results are illustrated numerically.

  15. Multilevel ensemble Kalman filtering

    KAUST Repository

    Hoel, Hakon; Law, Kody J. H.; Tempone, Raul

    2016-01-01

    This work embeds a multilevel Monte Carlo sampling strategy into the Monte Carlo step of the ensemble Kalman filter (EnKF) in the setting of finite dimensional signal evolution and noisy discrete-time observations. The signal dynamics is assumed to be governed by a stochastic differential equation (SDE), and a hierarchy of time grids is introduced for multilevel numerical integration of that SDE. The resulting multilevel EnKF is proved to asymptotically outperform EnKF in terms of computational cost versus approximation accuracy. The theoretical results are illustrated numerically.

  16. Denaturation of membrane proteins and hyperthermic cell killing

    NARCIS (Netherlands)

    Burgman, Paulus Wilhelmus Johannes Jozef

    1993-01-01

    Summarizing: heat induced denaturation of membrane proteins is probably related to hyperthermic cell killing. Induced resistance of heat sensitive proteins seems to be involved in the development of thermotolerance. Although many questions remain still to be answered, it appears that HSP72, when

  17. Role of cyclobutane dimers in UV-denaturation of DNA

    International Nuclear Information System (INIS)

    Zavil'gel'skij, G.B.; Zuev, A.V.

    1978-01-01

    UV irradiation of double-stranded DNA produces local denatured regions. The evidence presented indicates that these single-stranded regions arise from photoproducts other than pyrimidine dimers. The irradiation of T2 DNA at 8x10 4 erg/mm 2 (254 nm) produces 6-8% thymine dimers, amd Tsub(mel) drops by 12-14 deg C, accompanied by a significant broadening of the transition profile. The kinetics of denatured region formation and lowering Tsub(mel) corresponds to that of formation of crosslinkages and differs markedly from the kinetics of formation of cyclobutane pyrimidine dimers. Treatment of UV-irradiated DNA with light in the presence of yeast photoreactivating enzyme monomerizes almost all thymine dimers but does not change the Tsub(mel). Local denatured regions are detected in UV-irradiated DNA and are absent from AcPhM-sensibilized DNA, which contains 20-25% thymine dimers, as determined by the accridine orange fluorescence technique. S1 nuclease from Aspergillis oryzae produces single-strand breaks in UV-irradiated DNA of phage PM2 but is not active on AcPhM-treated PM2 DNA, which contains about 50 thymine dimers. It is supposed that the formation of a cyclobutane dimer only weakens the hydrogen bonds in the AT base pair rather than breaks them. Local denatured regions are thought to arise from the accumulation in UV-irradiated DNA (254 nm) of the sufficient number of photoproducts with impaired ability to base pairing

  18. Evaluation of denaturing gradient gel electrophoresis (DGGE) used ...

    African Journals Online (AJOL)

    Denaturing gradient gel electrophoresis (DGGE) is a powerful method used to study structure of bacterial communities, without cultivation, based on the diversity of the genes coding for ribosomal RNA. However, the results are strongly dependent on the respective target region of the used primer systems. Therefore, three ...

  19. Exact method for numerically analyzing a model of local denaturation in superhelically stressed DNA

    International Nuclear Information System (INIS)

    Fye, R.M.; Benham, C.J.

    1999-01-01

    Local denaturation, the separation at specific sites of the two strands comprising the DNA double helix, is one of the most fundamental processes in biology, required to allow the base sequence to be read both in DNA transcription and in replication. In living organisms this process can be mediated by enzymes which regulate the amount of superhelical stress imposed on the DNA. We present a numerically exact technique for analyzing a model of denaturation in superhelically stressed DNA. This approach is capable of predicting the locations and extents of transition in circular superhelical DNA molecules of kilobase lengths and specified base pair sequences. It can also be used for closed loops of DNA which are typically found in vivo to be kilobases long. The analytic method consists of an integration over the DNA twist degrees of freedom followed by the introduction of auxiliary variables to decouple the remaining degrees of freedom, which allows the use of the transfer matrix method. The algorithm implementing our technique requires O(N 2 ) operations and O(N) memory to analyze a DNA domain containing N base pairs. However, to analyze kilobase length DNA molecules it must be implemented in high precision floating point arithmetic. An accelerated algorithm is constructed by imposing an upper bound M on the number of base pairs that can simultaneously denature in a state. This accelerated algorithm requires O(MN) operations, and has an analytically bounded error. Sample calculations show that it achieves high accuracy (greater than 15 decimal digits) with relatively small values of M (M<0.05N) for kilobase length molecules under physiologically relevant conditions. Calculations are performed on the superhelical pBR322 DNA sequence to test the accuracy of the method. With no free parameters in the model, the locations and extents of local denaturation predicted by this analysis are in quantitatively precise agreement with in vitro experimental measurements

  20. Scalable quantum information processing with atomic ensembles and flying photons

    International Nuclear Information System (INIS)

    Mei Feng; Yu Yafei; Feng Mang; Zhang Zhiming

    2009-01-01

    We present a scheme for scalable quantum information processing with atomic ensembles and flying photons. Using the Rydberg blockade, we encode the qubits in the collective atomic states, which could be manipulated fast and easily due to the enhanced interaction in comparison to the single-atom case. We demonstrate that our proposed gating could be applied to generation of two-dimensional cluster states for measurement-based quantum computation. Moreover, the atomic ensembles also function as quantum repeaters useful for long-distance quantum state transfer. We show the possibility of our scheme to work in bad cavity or in weak coupling regime, which could much relax the experimental requirement. The efficient coherent operations on the ensemble qubits enable our scheme to be switchable between quantum computation and quantum communication using atomic ensembles.

  1. Time-dependent generalized Gibbs ensembles in open quantum systems

    Science.gov (United States)

    Lange, Florian; Lenarčič, Zala; Rosch, Achim

    2018-04-01

    Generalized Gibbs ensembles have been used as powerful tools to describe the steady state of integrable many-particle quantum systems after a sudden change of the Hamiltonian. Here, we demonstrate numerically that they can be used for a much broader class of problems. We consider integrable systems in the presence of weak perturbations which break both integrability and drive the system to a state far from equilibrium. Under these conditions, we show that the steady state and the time evolution on long timescales can be accurately described by a (truncated) generalized Gibbs ensemble with time-dependent Lagrange parameters, determined from simple rate equations. We compare the numerically exact time evolutions of density matrices for small systems with a theory based on block-diagonal density matrices (diagonal ensemble) and a time-dependent generalized Gibbs ensemble containing only a small number of approximately conserved quantities, using the one-dimensional Heisenberg model with perturbations described by Lindblad operators as an example.

  2. Quantum Ensemble Classification: A Sampling-Based Learning Control Approach.

    Science.gov (United States)

    Chen, Chunlin; Dong, Daoyi; Qi, Bo; Petersen, Ian R; Rabitz, Herschel

    2017-06-01

    Quantum ensemble classification (QEC) has significant applications in discrimination of atoms (or molecules), separation of isotopes, and quantum information extraction. However, quantum mechanics forbids deterministic discrimination among nonorthogonal states. The classification of inhomogeneous quantum ensembles is very challenging, since there exist variations in the parameters characterizing the members within different classes. In this paper, we recast QEC as a supervised quantum learning problem. A systematic classification methodology is presented by using a sampling-based learning control (SLC) approach for quantum discrimination. The classification task is accomplished via simultaneously steering members belonging to different classes to their corresponding target states (e.g., mutually orthogonal states). First, a new discrimination method is proposed for two similar quantum systems. Then, an SLC method is presented for QEC. Numerical results demonstrate the effectiveness of the proposed approach for the binary classification of two-level quantum ensembles and the multiclass classification of multilevel quantum ensembles.

  3. Dissipation induced asymmetric steering of distant atomic ensembles

    Science.gov (United States)

    Cheng, Guangling; Tan, Huatang; Chen, Aixi

    2018-04-01

    The asymmetric steering effects of separated atomic ensembles denoted by the effective bosonic modes have been explored by the means of quantum reservoir engineering in the setting of the cascaded cavities, in each of which an atomic ensemble is involved. It is shown that the steady-state asymmetric steering of the mesoscopic objects is unconditionally achieved via the dissipation of the cavities, by which the nonlocal interaction occurs between two atomic ensembles, and the direction of steering could be easily controlled through variation of certain tunable system parameters. One advantage of the present scheme is that it could be rather robust against parameter fluctuations, and does not require the accurate control of evolution time and the original state of the system. Furthermore, the double-channel Raman transitions between the long-lived atomic ground states are used and the atomic ensembles act as the quantum network nodes, which makes our scheme insensitive to the collective spontaneous emission of atoms.

  4. Decadal climate predictions improved by ocean ensemble dispersion filtering

    Science.gov (United States)

    Kadow, C.; Illing, S.; Kröner, I.; Ulbrich, U.; Cubasch, U.

    2017-06-01

    Decadal predictions by Earth system models aim to capture the state and phase of the climate several years in advance. Atmosphere-ocean interaction plays an important role for such climate forecasts. While short-term weather forecasts represent an initial value problem and long-term climate projections represent a boundary condition problem, the decadal climate prediction falls in-between these two time scales. In recent years, more precise initialization techniques of coupled Earth system models and increased ensemble sizes have improved decadal predictions. However, climate models in general start losing the initialized signal and its predictive skill from one forecast year to the next. Here we show that the climate prediction skill of an Earth system model can be improved by a shift of the ocean state toward the ensemble mean of its individual members at seasonal intervals. We found that this procedure, called ensemble dispersion filter, results in more accurate results than the standard decadal prediction. Global mean and regional temperature, precipitation, and winter cyclone predictions show an increased skill up to 5 years ahead. Furthermore, the novel technique outperforms predictions with larger ensembles and higher resolution. Our results demonstrate how decadal climate predictions benefit from ocean ensemble dispersion filtering toward the ensemble mean.Plain Language SummaryDecadal predictions aim to predict the climate several years in advance. Atmosphere-ocean interaction plays an important role for such climate forecasts. The ocean memory due to its heat capacity holds big potential skill. In recent years, more precise initialization techniques of coupled Earth system models (incl. atmosphere and ocean) have improved decadal predictions. Ensembles are another important aspect. Applying slightly perturbed predictions to trigger the famous butterfly effect results in an ensemble. Instead of evaluating one prediction, but the whole ensemble with its

  5. Assessment and economic valuation of air pollution impacts on human health over Europe and the United States as calculated by a multi-model ensemble in the framework of AQMEII3

    Science.gov (United States)

    Im, Ulas; Brandt, Jørgen; Geels, Camilla; Mantzius Hansen, Kaj; Heile Christensen, Jesper; Skou Andersen, Mikael; Solazzo, Efisio; Kioutsioukis, Ioannis; Alyuz, Ummugulsum; Balzarini, Alessandra; Baro, Rocio; Bellasio, Roberto; Bianconi, Roberto; Bieser, Johannes; Colette, Augustin; Curci, Gabriele; Farrow, Aidan; Flemming, Johannes; Fraser, Andrea; Jimenez-Guerrero, Pedro; Kitwiroon, Nutthida; Liang, Ciao-Kai; Nopmongcol, Uarporn; Pirovano, Guido; Pozzoli, Luca; Prank, Marje; Rose, Rebecca; Sokhi, Ranjeet; Tuccella, Paolo; Unal, Alper; Garcia Vivanco, Marta; West, Jason; Yarwood, Greg; Hogrefe, Christian; Galmarini, Stefano

    2018-04-01

    The impact of air pollution on human health and the associated external costs in Europe and the United States (US) for the year 2010 are modeled by a multi-model ensemble of regional models in the frame of the third phase of the Air Quality Modelling Evaluation International Initiative (AQMEII3). The modeled surface concentrations of O3, CO, SO2 and PM2.5 are used as input to the Economic Valuation of Air Pollution (EVA) system to calculate the resulting health impacts and the associated external costs from each individual model. Along with a base case simulation, additional runs were performed introducing 20 % anthropogenic emission reductions both globally and regionally in Europe, North America and east Asia, as defined by the second phase of the Task Force on Hemispheric Transport of Air Pollution (TF-HTAP2). Health impacts estimated by using concentration inputs from different chemistry-transport models (CTMs) to the EVA system can vary up to a factor of 3 in Europe (12 models) and the United States (3 models). In Europe, the multi-model mean total number of premature deaths (acute and chronic) is calculated to be 414 000, while in the US, it is estimated to be 160 000, in agreement with previous global and regional studies. The economic valuation of these health impacts is calculated to be EUR 300 billion and 145 billion in Europe and the US, respectively. A subset of models that produce the smallest error compared to the surface observations at each time step against an all-model mean ensemble results in increase of health impacts by up to 30 % in Europe, while in the US, the optimal ensemble mean led to a decrease in the calculated health impacts by ˜ 11 %. A total of 54 000 and 27 500 premature deaths can be avoided by a 20 % reduction of global anthropogenic emissions in Europe and the US, respectively. A 20 % reduction of North American anthropogenic emissions avoids a total of ˜ 1000 premature deaths in Europe and 25 000 total premature deaths in the

  6. Assessment and economic valuation of air pollution impacts on human health over Europe and the United States as calculated by a multi-model ensemble in the framework of AQMEII3

    Directory of Open Access Journals (Sweden)

    U. Im

    2018-04-01

    Full Text Available The impact of air pollution on human health and the associated external costs in Europe and the United States (US for the year 2010 are modeled by a multi-model ensemble of regional models in the frame of the third phase of the Air Quality Modelling Evaluation International Initiative (AQMEII3. The modeled surface concentrations of O3, CO, SO2 and PM2.5 are used as input to the Economic Valuation of Air Pollution (EVA system to calculate the resulting health impacts and the associated external costs from each individual model. Along with a base case simulation, additional runs were performed introducing 20 % anthropogenic emission reductions both globally and regionally in Europe, North America and east Asia, as defined by the second phase of the Task Force on Hemispheric Transport of Air Pollution (TF-HTAP2. Health impacts estimated by using concentration inputs from different chemistry–transport models (CTMs to the EVA system can vary up to a factor of 3 in Europe (12 models and the United States (3 models. In Europe, the multi-model mean total number of premature deaths (acute and chronic is calculated to be 414 000, while in the US, it is estimated to be 160 000, in agreement with previous global and regional studies. The economic valuation of these health impacts is calculated to be EUR 300 billion and 145 billion in Europe and the US, respectively. A subset of models that produce the smallest error compared to the surface observations at each time step against an all-model mean ensemble results in increase of health impacts by up to 30 % in Europe, while in the US, the optimal ensemble mean led to a decrease in the calculated health impacts by  ∼  11 %. A total of 54 000 and 27 500 premature deaths can be avoided by a 20 % reduction of global anthropogenic emissions in Europe and the US, respectively. A 20 % reduction of North American anthropogenic emissions avoids a total of  ∼  1000 premature

  7. Ensemble Bayesian forecasting system Part I: Theory and algorithms

    Science.gov (United States)

    Herr, Henry D.; Krzysztofowicz, Roman

    2015-05-01

    The ensemble Bayesian forecasting system (EBFS), whose theory was published in 2001, is developed for the purpose of quantifying the total uncertainty about a discrete-time, continuous-state, non-stationary stochastic process such as a time series of stages, discharges, or volumes at a river gauge. The EBFS is built of three components: an input ensemble forecaster (IEF), which simulates the uncertainty associated with random inputs; a deterministic hydrologic model (of any complexity), which simulates physical processes within a river basin; and a hydrologic uncertainty processor (HUP), which simulates the hydrologic uncertainty (an aggregate of all uncertainties except input). It works as a Monte Carlo simulator: an ensemble of time series of inputs (e.g., precipitation amounts) generated by the IEF is transformed deterministically through a hydrologic model into an ensemble of time series of outputs, which is next transformed stochastically by the HUP into an ensemble of time series of predictands (e.g., river stages). Previous research indicated that in order to attain an acceptable sampling error, the ensemble size must be on the order of hundreds (for probabilistic river stage forecasts and probabilistic flood forecasts) or even thousands (for probabilistic stage transition forecasts). The computing time needed to run the hydrologic model this many times renders the straightforward simulations operationally infeasible. This motivates the development of the ensemble Bayesian forecasting system with randomization (EBFSR), which takes full advantage of the analytic meta-Gaussian HUP and generates multiple ensemble members after each run of the hydrologic model; this auxiliary randomization reduces the required size of the meteorological input ensemble and makes it operationally feasible to generate a Bayesian ensemble forecast of large size. Such a forecast quantifies the total uncertainty, is well calibrated against the prior (climatic) distribution of

  8. The effect of Na+ and K+ on the thermal denaturation of Na+ and + K+-dependent ATPase.

    Science.gov (United States)

    Fischer, T H

    1983-01-01

    To increase our understanding of the physical nature of the Na+ and K+ forms of the Na+ + K+-dependent ATPase, thermal-denaturation studies were conducted in different types of ionic media. Thermal-denaturation measurements were performed by measuring the regeneration of ATPase activity after slow pulse exposure to elevated temperatures. Two types of experiments were performed. First, the dependence of the thermal-denaturation rate on Na+ and K+ concentrations was examined. It was found that both cations stabilized the pump protein. Also, K+ was a more effective stabilizer of the native state than was Na+. Secondly, a set of thermodynamic parameters was obtained by measuring the temperature-dependence of the thermal-denaturation rate under three ionic conditions: 60 mM-K+, 150 mM-Na+ and no Na+ or K+. It was found that ion-mediated stabilization of the pump protein was accompanied by substantial increases in activation enthalpy and entropy, the net effect being a less-pronounced increase in activation free energy. PMID:6309139

  9. Diversity in random subspacing ensembles

    NARCIS (Netherlands)

    Tsymbal, A.; Pechenizkiy, M.; Cunningham, P.; Kambayashi, Y.; Mohania, M.K.; Wöß, W.

    2004-01-01

    Ensembles of learnt models constitute one of the main current directions in machine learning and data mining. It was shown experimentally and theoretically that in order for an ensemble to be effective, it should consist of classifiers having diversity in their predictions. A number of ways are

  10. PSO-Ensemble Demo Application

    DEFF Research Database (Denmark)

    2004-01-01

    Within the framework of the PSO-Ensemble project (FU2101) a demo application has been created. The application use ECMWF ensemble forecasts. Two instances of the application are running; one for Nysted Offshore and one for the total production (except Horns Rev) in the Eltra area. The output...

  11. New concept of statistical ensembles

    International Nuclear Information System (INIS)

    Gorenstein, M.I.

    2009-01-01

    An extension of the standard concept of the statistical ensembles is suggested. Namely, the statistical ensembles with extensive quantities fluctuating according to an externally given distribution is introduced. Applications in the statistical models of multiple hadron production in high energy physics are discussed.

  12. Online Learning of Commission Avoidant Portfolio Ensembles

    OpenAIRE

    Uziel, Guy; El-Yaniv, Ran

    2016-01-01

    We present a novel online ensemble learning strategy for portfolio selection. The new strategy controls and exploits any set of commission-oblivious portfolio selection algorithms. The strategy handles transaction costs using a novel commission avoidance mechanism. We prove a logarithmic regret bound for our strategy with respect to optimal mixtures of the base algorithms. Numerical examples validate the viability of our method and show significant improvement over the state-of-the-art.

  13. Quantum canonical ensemble: A projection operator approach

    Science.gov (United States)

    Magnus, Wim; Lemmens, Lucien; Brosens, Fons

    2017-09-01

    Knowing the exact number of particles N, and taking this knowledge into account, the quantum canonical ensemble imposes a constraint on the occupation number operators. The constraint particularly hampers the systematic calculation of the partition function and any relevant thermodynamic expectation value for arbitrary but fixed N. On the other hand, fixing only the average number of particles, one may remove the above constraint and simply factorize the traces in Fock space into traces over single-particle states. As is well known, that would be the strategy of the grand-canonical ensemble which, however, comes with an additional Lagrange multiplier to impose the average number of particles. The appearance of this multiplier can be avoided by invoking a projection operator that enables a constraint-free computation of the partition function and its derived quantities in the canonical ensemble, at the price of an angular or contour integration. Introduced in the recent past to handle various issues related to particle-number projected statistics, the projection operator approach proves beneficial to a wide variety of problems in condensed matter physics for which the canonical ensemble offers a natural and appropriate environment. In this light, we present a systematic treatment of the canonical ensemble that embeds the projection operator into the formalism of second quantization while explicitly fixing N, the very number of particles rather than the average. Being applicable to both bosonic and fermionic systems in arbitrary dimensions, transparent integral representations are provided for the partition function ZN and the Helmholtz free energy FN as well as for two- and four-point correlation functions. The chemical potential is not a Lagrange multiplier regulating the average particle number but can be extracted from FN+1 -FN, as illustrated for a two-dimensional fermion gas.

  14. Ensembl 2002: accommodating comparative genomics.

    Science.gov (United States)

    Clamp, M; Andrews, D; Barker, D; Bevan, P; Cameron, G; Chen, Y; Clark, L; Cox, T; Cuff, J; Curwen, V; Down, T; Durbin, R; Eyras, E; Gilbert, J; Hammond, M; Hubbard, T; Kasprzyk, A; Keefe, D; Lehvaslaiho, H; Iyer, V; Melsopp, C; Mongin, E; Pettett, R; Potter, S; Rust, A; Schmidt, E; Searle, S; Slater, G; Smith, J; Spooner, W; Stabenau, A; Stalker, J; Stupka, E; Ureta-Vidal, A; Vastrik, I; Birney, E

    2003-01-01

    The Ensembl (http://www.ensembl.org/) database project provides a bioinformatics framework to organise biology around the sequences of large genomes. It is a comprehensive source of stable automatic annotation of human, mouse and other genome sequences, available as either an interactive web site or as flat files. Ensembl also integrates manually annotated gene structures from external sources where available. As well as being one of the leading sources of genome annotation, Ensembl is an open source software engineering project to develop a portable system able to handle very large genomes and associated requirements. These range from sequence analysis to data storage and visualisation and installations exist around the world in both companies and at academic sites. With both human and mouse genome sequences available and more vertebrate sequences to follow, many of the recent developments in Ensembl have focusing on developing automatic comparative genome analysis and visualisation.

  15. Brownian dynamics simulations of sequence-dependent duplex denaturation in dynamically superhelical DNA

    Science.gov (United States)

    Mielke, Steven P.; Grønbech-Jensen, Niels; Krishnan, V. V.; Fink, William H.; Benham, Craig J.

    2005-09-01

    The topological state of DNA in vivo is dynamically regulated by a number of processes that involve interactions with bound proteins. In one such process, the tracking of RNA polymerase along the double helix during transcription, restriction of rotational motion of the polymerase and associated structures, generates waves of overtwist downstream and undertwist upstream from the site of transcription. The resulting superhelical stress is often sufficient to drive double-stranded DNA into a denatured state at locations such as promoters and origins of replication, where sequence-specific duplex opening is a prerequisite for biological function. In this way, transcription and other events that actively supercoil the DNA provide a mechanism for dynamically coupling genetic activity with regulatory and other cellular processes. Although computer modeling has provided insight into the equilibrium dynamics of DNA supercoiling, to date no model has appeared for simulating sequence-dependent DNA strand separation under the nonequilibrium conditions imposed by the dynamic introduction of torsional stress. Here, we introduce such a model and present results from an initial set of computer simulations in which the sequences of dynamically superhelical, 147 base pair DNA circles were systematically altered in order to probe the accuracy with which the model can predict location, extent, and time of stress-induced duplex denaturation. The results agree both with well-tested statistical mechanical calculations and with available experimental information. Additionally, we find that sites susceptible to denaturation show a propensity for localizing to supercoil apices, suggesting that base sequence determines locations of strand separation not only through the energetics of interstrand interactions, but also by influencing the geometry of supercoiling.

  16. Relation between native ensembles and experimental structures of proteins

    DEFF Research Database (Denmark)

    Best, R. B.; Lindorff-Larsen, Kresten; DePristo, M. A.

    2006-01-01

    Different experimental structures of the same protein or of proteins with high sequence similarity contain many small variations. Here we construct ensembles of "high-sequence similarity Protein Data Bank" (HSP) structures and consider the extent to which such ensembles represent the structural...... Data Bank ensembles; moreover, we show that the effects of uncertainties in structure determination are insufficient to explain the results. These results highlight the importance of accounting for native-state protein dynamics in making comparisons with ensemble-averaged experimental data and suggest...... heterogeneity of the native state in solution. We find that different NMR measurements probing structure and dynamics of given proteins in solution, including order parameters, scalar couplings, and residual dipolar couplings, are remarkably well reproduced by their respective high-sequence similarity Protein...

  17. Multivariate localization methods for ensemble Kalman filtering

    KAUST Repository

    Roh, S.

    2015-12-03

    In ensemble Kalman filtering (EnKF), the small number of ensemble members that is feasible to use in a practical data assimilation application leads to sampling variability of the estimates of the background error covariances. The standard approach to reducing the effects of this sampling variability, which has also been found to be highly efficient in improving the performance of EnKF, is the localization of the estimates of the covariances. One family of localization techniques is based on taking the Schur (element-wise) product of the ensemble-based sample covariance matrix and a correlation matrix whose entries are obtained by the discretization of a distance-dependent correlation function. While the proper definition of the localization function for a single state variable has been extensively investigated, a rigorous definition of the localization function for multiple state variables that exist at the same locations has been seldom considered. This paper introduces two strategies for the construction of localization functions for multiple state variables. The proposed localization functions are tested by assimilating simulated observations experiments into the bivariate Lorenz 95 model with their help.

  18. Multivariate localization methods for ensemble Kalman filtering

    KAUST Repository

    Roh, S.

    2015-05-08

    In ensemble Kalman filtering (EnKF), the small number of ensemble members that is feasible to use in a practical data assimilation application leads to sampling variability of the estimates of the background error covariances. The standard approach to reducing the effects of this sampling variability, which has also been found to be highly efficient in improving the performance of EnKF, is the localization of the estimates of the covariances. One family of localization techniques is based on taking the Schur (entry-wise) product of the ensemble-based sample covariance matrix and a correlation matrix whose entries are obtained by the discretization of a distance-dependent correlation function. While the proper definition of the localization function for a single state variable has been extensively investigated, a rigorous definition of the localization function for multiple state variables has been seldom considered. This paper introduces two strategies for the construction of localization functions for multiple state variables. The proposed localization functions are tested by assimilating simulated observations experiments into the bivariate Lorenz 95 model with their help.

  19. Multivariate localization methods for ensemble Kalman filtering

    Science.gov (United States)

    Roh, S.; Jun, M.; Szunyogh, I.; Genton, M. G.

    2015-12-01

    In ensemble Kalman filtering (EnKF), the small number of ensemble members that is feasible to use in a practical data assimilation application leads to sampling variability of the estimates of the background error covariances. The standard approach to reducing the effects of this sampling variability, which has also been found to be highly efficient in improving the performance of EnKF, is the localization of the estimates of the covariances. One family of localization techniques is based on taking the Schur (element-wise) product of the ensemble-based sample covariance matrix and a correlation matrix whose entries are obtained by the discretization of a distance-dependent correlation function. While the proper definition of the localization function for a single state variable has been extensively investigated, a rigorous definition of the localization function for multiple state variables that exist at the same locations has been seldom considered. This paper introduces two strategies for the construction of localization functions for multiple state variables. The proposed localization functions are tested by assimilating simulated observations experiments into the bivariate Lorenz 95 model with their help.

  20. Multivariate localization methods for ensemble Kalman filtering

    KAUST Repository

    Roh, S.; Jun, M.; Szunyogh, I.; Genton, Marc G.

    2015-01-01

    In ensemble Kalman filtering (EnKF), the small number of ensemble members that is feasible to use in a practical data assimilation application leads to sampling variability of the estimates of the background error covariances. The standard approach to reducing the effects of this sampling variability, which has also been found to be highly efficient in improving the performance of EnKF, is the localization of the estimates of the covariances. One family of localization techniques is based on taking the Schur (entry-wise) product of the ensemble-based sample covariance matrix and a correlation matrix whose entries are obtained by the discretization of a distance-dependent correlation function. While the proper definition of the localization function for a single state variable has been extensively investigated, a rigorous definition of the localization function for multiple state variables has been seldom considered. This paper introduces two strategies for the construction of localization functions for multiple state variables. The proposed localization functions are tested by assimilating simulated observations experiments into the bivariate Lorenz 95 model with their help.

  1. Spectral shift controlled reactors, denatured U-233/thorium cycle

    International Nuclear Information System (INIS)

    1978-05-01

    This paper presents technical and economic data on the SSCR which may be of use in the International Fuel Cycle Evaluation Program to intercompare alternative nuclear systems. Included in this paper are data on the denatured U-233/thorium cycle. This cycle shows a proliferation advantage over more classical thorium fuel cycle (e.g., highly-enriched U-235/thorium or plutonium/thorium) due to the elimination of chemically-separable, concentrated fissile material from unirradiated nuclear fuel. The U-233 is denatured by mixing with depleted uranium to a concentration no greater than 12 w/o. An exogenous source of U-233 is assumed in this paper, since U-233 does not occur in nature and only a limited supply has been produced to date for research and development work

  2. Concrete ensemble Kalman filters with rigorous catastrophic filter divergence.

    Science.gov (United States)

    Kelly, David; Majda, Andrew J; Tong, Xin T

    2015-08-25

    The ensemble Kalman filter and ensemble square root filters are data assimilation methods used to combine high-dimensional, nonlinear dynamical models with observed data. Ensemble methods are indispensable tools in science and engineering and have enjoyed great success in geophysical sciences, because they allow for computationally cheap low-ensemble-state approximation for extremely high-dimensional turbulent forecast models. From a theoretical perspective, the dynamical properties of these methods are poorly understood. One of the central mysteries is the numerical phenomenon known as catastrophic filter divergence, whereby ensemble-state estimates explode to machine infinity, despite the true state remaining in a bounded region. In this article we provide a breakthrough insight into the phenomenon, by introducing a simple and natural forecast model that transparently exhibits catastrophic filter divergence under all ensemble methods and a large set of initializations. For this model, catastrophic filter divergence is not an artifact of numerical instability, but rather a true dynamical property of the filter. The divergence is not only validated numerically but also proven rigorously. The model cleanly illustrates mechanisms that give rise to catastrophic divergence and confirms intuitive accounts of the phenomena given in past literature.

  3. Ensembles of a small number of conformations with relative populations

    Energy Technology Data Exchange (ETDEWEB)

    Vammi, Vijay, E-mail: vsvammi@iastate.edu; Song, Guang, E-mail: gsong@iastate.edu [Iowa State University, Bioinformatics and Computational Biology Program, Department of Computer Science (United States)

    2015-12-15

    In our previous work, we proposed a new way to represent protein native states, using ensembles of a small number of conformations with relative Populations, or ESP in short. Using Ubiquitin as an example, we showed that using a small number of conformations could greatly reduce the potential of overfitting and assigning relative populations to protein ensembles could significantly improve their quality. To demonstrate that ESP indeed is an excellent alternative to represent protein native states, in this work we compare the quality of two ESP ensembles of Ubiquitin with several well-known regular ensembles or average structure representations. Extensive amount of significant experimental data are employed to achieve a thorough assessment. Our results demonstrate that ESP ensembles, though much smaller in size comparing to regular ensembles, perform equally or even better sometimes in all four different types of experimental data used in the assessment, namely, the residual dipolar couplings, residual chemical shift anisotropy, hydrogen exchange rates, and solution scattering profiles. This work further underlines the significance of having relative populations in describing the native states.

  4. Protein folding simulations by generalized-ensemble algorithms.

    Science.gov (United States)

    Yoda, Takao; Sugita, Yuji; Okamoto, Yuko

    2014-01-01

    In the protein folding problem, conventional simulations in physical statistical mechanical ensembles, such as the canonical ensemble with fixed temperature, face a great difficulty. This is because there exist a huge number of local-minimum-energy states in the system and the conventional simulations tend to get trapped in these states, giving wrong results. Generalized-ensemble algorithms are based on artificial unphysical ensembles and overcome the above difficulty by performing random walks in potential energy, volume, and other physical quantities or their corresponding conjugate parameters such as temperature, pressure, etc. The advantage of generalized-ensemble simulations lies in the fact that they not only avoid getting trapped in states of energy local minima but also allows the calculations of physical quantities as functions of temperature or other parameters from a single simulation run. In this article we review the generalized-ensemble algorithms. Four examples, multicanonical algorithm, replica-exchange method, replica-exchange multicanonical algorithm, and multicanonical replica-exchange method, are described in detail. Examples of their applications to the protein folding problem are presented.

  5. Preparation of denatured protein bone sterilized with gamma radiation

    International Nuclear Information System (INIS)

    Luna Z, D.

    2005-01-01

    The bone is one of the tissues more transplanted in the entire world by that the bone necessity for transplant every day becomes bigger. In the Bank of tissues Radio sterilized of the ININ the amnion and the pig skin are routinely processed. The tissue with which will be continued is with bone. Due to that in our country it doesn't have enough bone of human origin for the necessities required in the bone transplant, an option is the bone of bovine. Of this bone one can obtain denatured protein bone, with the same characteristics of the denatured protein human bone, the one which has been proven that it has good acceptance and incorporation in the human body when is transplanted. The method for the obtaining of the denatured protein bone of bovine, with the confirmation of the final product by means of X-ray diffraction is described. The radiosterilization of this bone with gamma rays and the determination of the lead content. (Author)

  6. Improving Climate Projections Using "Intelligent" Ensembles

    Science.gov (United States)

    Baker, Noel C.; Taylor, Patrick C.

    2015-01-01

    Recent changes in the climate system have led to growing concern, especially in communities which are highly vulnerable to resource shortages and weather extremes. There is an urgent need for better climate information to develop solutions and strategies for adapting to a changing climate. Climate models provide excellent tools for studying the current state of climate and making future projections. However, these models are subject to biases created by structural uncertainties. Performance metrics-or the systematic determination of model biases-succinctly quantify aspects of climate model behavior. Efforts to standardize climate model experiments and collect simulation data-such as the Coupled Model Intercomparison Project (CMIP)-provide the means to directly compare and assess model performance. Performance metrics have been used to show that some models reproduce present-day climate better than others. Simulation data from multiple models are often used to add value to projections by creating a consensus projection from the model ensemble, in which each model is given an equal weight. It has been shown that the ensemble mean generally outperforms any single model. It is possible to use unequal weights to produce ensemble means, in which models are weighted based on performance (called "intelligent" ensembles). Can performance metrics be used to improve climate projections? Previous work introduced a framework for comparing the utility of model performance metrics, showing that the best metrics are related to the variance of top-of-atmosphere outgoing longwave radiation. These metrics improve present-day climate simulations of Earth's energy budget using the "intelligent" ensemble method. The current project identifies several approaches for testing whether performance metrics can be applied to future simulations to create "intelligent" ensemble-mean climate projections. It is shown that certain performance metrics test key climate processes in the models, and

  7. Microcanonical ensemble extensive thermodynamics of Tsallis statistics

    International Nuclear Information System (INIS)

    Parvan, A.S.

    2005-01-01

    The microscopic foundation of the generalized equilibrium statistical mechanics based on the Tsallis entropy is given by using the Gibbs idea of statistical ensembles of the classical and quantum mechanics.The equilibrium distribution functions are derived by the thermodynamic method based upon the use of the fundamental equation of thermodynamics and the statistical definition of the functions of the state of the system. It is shown that if the entropic index ξ = 1/q - 1 in the microcanonical ensemble is an extensive variable of the state of the system, then in the thermodynamic limit z bar = 1/(q - 1)N = const the principle of additivity and the zero law of thermodynamics are satisfied. In particular, the Tsallis entropy of the system is extensive and the temperature is intensive. Thus, the Tsallis statistics completely satisfies all the postulates of the equilibrium thermodynamics. Moreover, evaluation of the thermodynamic identities in the microcanonical ensemble is provided by the Euler theorem. The principle of additivity and the Euler theorem are explicitly proved by using the illustration of the classical microcanonical ideal gas in the thermodynamic limit

  8. Microcanonical ensemble extensive thermodynamics of Tsallis statistics

    International Nuclear Information System (INIS)

    Parvan, A.S.

    2006-01-01

    The microscopic foundation of the generalized equilibrium statistical mechanics based on the Tsallis entropy is given by using the Gibbs idea of statistical ensembles of the classical and quantum mechanics. The equilibrium distribution functions are derived by the thermodynamic method based upon the use of the fundamental equation of thermodynamics and the statistical definition of the functions of the state of the system. It is shown that if the entropic index ξ=1/(q-1) in the microcanonical ensemble is an extensive variable of the state of the system, then in the thermodynamic limit z-bar =1/(q-1)N=const the principle of additivity and the zero law of thermodynamics are satisfied. In particular, the Tsallis entropy of the system is extensive and the temperature is intensive. Thus, the Tsallis statistics completely satisfies all the postulates of the equilibrium thermodynamics. Moreover, evaluation of the thermodynamic identities in the microcanonical ensemble is provided by the Euler theorem. The principle of additivity and the Euler theorem are explicitly proved by using the illustration of the classical microcanonical ideal gas in the thermodynamic limit

  9. A study of the thermal denaturation of the S-layer protein from Lactobacillus salivarius

    Science.gov (United States)

    Lighezan, Liliana; Georgieva, Ralitsa; Neagu, Adrian

    2012-09-01

    Surface layer (S-layer) proteins display an intrinsic self-assembly property, forming monomolecular crystalline arrays, identified in outermost structures of the cell envelope in many organisms, such as bacteria and archaea. Isolated S-layer proteins also possess the ability to recrystallize into regular lattices, being used in biotechnological applications, such as controlling the architecture of biomimetic surfaces. To this end, the stability of the S-layer proteins under high-temperature conditions is very important. In this study, the S-layer protein has been isolated from Lactobacillus salivarius 16 strain of human origin, and purified by cation-exchange chromatography. Using circular dichroism (CD) spectroscopy, we have investigated the thermal denaturation of the S-layer protein. The far- and near-UV CD spectra have been collected, and the temperature dependence of the CD signal in these spectral domains has been analyzed. The variable temperature results show that the secondary and tertiary structures of the S-layer protein change irreversibly due to the heating of the sample. After the cooling of the heated protein, the secondary and tertiary structures are partially recovered. The denaturation curves show that the protein unfolding depends on the sample concentration and on the heating rate. The secondary and tertiary structures of the protein suffer changes in the same temperature range. We have also detected an intermediate state in the protein denaturation pathway. Our results on the thermal behavior of the S-layer protein may be important for the use of S-layer proteins in biotechnological applications, as well as for a better understanding of the structure and function of S-layer proteins.

  10. Heat capacity changes in RNA folding: application of perturbation theory to hammerhead ribozyme cold denaturation.

    Science.gov (United States)

    Mikulecky, Peter J; Feig, Andrew L

    2004-01-01

    In proteins, empirical correlations have shown that changes in heat capacity (DeltaC(P)) scale linearly with the hydrophobic surface area buried upon folding. The influence of DeltaC(P) on RNA folding has been widely overlooked and is poorly understood. In addition to considerations of solvent reorganization, electrostatic effects might contribute to DeltaC(P)s of folding in polyanionic species such as RNAs. Here, we employ a perturbation method based on electrostatic theory to probe the hot and cold denaturation behavior of the hammerhead ribozyme. This treatment avoids much of the error associated with imposing two-state folding models on non-two-state systems. Ribozyme stability is perturbed across a matrix of solvent conditions by varying the concentration of NaCl and methanol co-solvent. Temperature-dependent unfolding is then monitored by circular dichroism spectroscopy. The resulting array of unfolding transitions can be used to calculate a DeltaC(P) of folding that accurately predicts the observed cold denaturation temperature. We confirm the accuracy of the calculated DeltaC(P) by using isothermal titration calorimetry, and also demonstrate a methanol-dependence of the DeltaC(P). We weigh the strengths and limitations of this method for determining DeltaC(P) values. Finally, we discuss the data in light of the physical origins of the DeltaC(P)s for RNA folding and consider their impact on biological function.

  11. Contact planarization of ensemble nanowires

    Science.gov (United States)

    Chia, A. C. E.; LaPierre, R. R.

    2011-06-01

    The viability of four organic polymers (S1808, SC200, SU8 and Cyclotene) as filling materials to achieve planarization of ensemble nanowire arrays is reported. Analysis of the porosity, surface roughness and thermal stability of each filling material was performed. Sonication was used as an effective method to remove the tops of the nanowires (NWs) to achieve complete planarization. Ensemble nanowire devices were fully fabricated and I-V measurements confirmed that Cyclotene effectively planarizes the NWs while still serving the role as an insulating layer between the top and bottom contacts. These processes and analysis can be easily implemented into future characterization and fabrication of ensemble NWs for optoelectronic device applications.

  12. On Ensemble Nonlinear Kalman Filtering with Symmetric Analysis Ensembles

    KAUST Repository

    Luo, Xiaodong; Hoteit, Ibrahim; Moroz, Irene M.

    2010-01-01

    However, by adopting the Monte Carlo method, the EnSRF also incurs certain sampling errors. One way to alleviate this problem is to introduce certain symmetry to the ensembles, which can reduce the sampling errors and spurious modes in evaluation of the means and covariances of the ensembles [7]. In this contribution, we present two methods to produce symmetric ensembles. One is based on the unscented transform [8, 9], which leads to the unscented Kalman filter (UKF) [8, 9] and its variant, the ensemble unscented Kalman filter (EnUKF) [7]. The other is based on Stirling’s interpolation formula (SIF), which results in the divided difference filter (DDF) [10]. Here we propose a simplified divided difference filter (sDDF) in the context of ensemble filtering. The similarity and difference between the sDDF and the EnUKF will be discussed. Numerical experiments will also be conducted to investigate the performance of the sDDF and the EnUKF, and compare them to a well‐established EnSRF, the ensemble transform Kalman filter (ETKF) [2].

  13. Ensemble manifold regularization.

    Science.gov (United States)

    Geng, Bo; Tao, Dacheng; Xu, Chao; Yang, Linjun; Hua, Xian-Sheng

    2012-06-01

    We propose an automatic approximation of the intrinsic manifold for general semi-supervised learning (SSL) problems. Unfortunately, it is not trivial to define an optimization function to obtain optimal hyperparameters. Usually, cross validation is applied, but it does not necessarily scale up. Other problems derive from the suboptimality incurred by discrete grid search and the overfitting. Therefore, we develop an ensemble manifold regularization (EMR) framework to approximate the intrinsic manifold by combining several initial guesses. Algorithmically, we designed EMR carefully so it 1) learns both the composite manifold and the semi-supervised learner jointly, 2) is fully automatic for learning the intrinsic manifold hyperparameters implicitly, 3) is conditionally optimal for intrinsic manifold approximation under a mild and reasonable assumption, and 4) is scalable for a large number of candidate manifold hyperparameters, from both time and space perspectives. Furthermore, we prove the convergence property of EMR to the deterministic matrix at rate root-n. Extensive experiments over both synthetic and real data sets demonstrate the effectiveness of the proposed framework.

  14. An ensemble classifier to predict track geometry degradation

    International Nuclear Information System (INIS)

    Cárdenas-Gallo, Iván; Sarmiento, Carlos A.; Morales, Gilberto A.; Bolivar, Manuel A.; Akhavan-Tabatabaei, Raha

    2017-01-01

    Railway operations are inherently complex and source of several problems. In particular, track geometry defects are one of the leading causes of train accidents in the United States. This paper presents a solution approach which entails the construction of an ensemble classifier to forecast the degradation of track geometry. Our classifier is constructed by solving the problem from three different perspectives: deterioration, regression and classification. We considered a different model from each perspective and our results show that using an ensemble method improves the predictive performance. - Highlights: • We present an ensemble classifier to forecast the degradation of track geometry. • Our classifier considers three perspectives: deterioration, regression and classification. • We construct and test three models and our results show that using an ensemble method improves the predictive performance.

  15. The Ensembl genome database project.

    Science.gov (United States)

    Hubbard, T; Barker, D; Birney, E; Cameron, G; Chen, Y; Clark, L; Cox, T; Cuff, J; Curwen, V; Down, T; Durbin, R; Eyras, E; Gilbert, J; Hammond, M; Huminiecki, L; Kasprzyk, A; Lehvaslaiho, H; Lijnzaad, P; Melsopp, C; Mongin, E; Pettett, R; Pocock, M; Potter, S; Rust, A; Schmidt, E; Searle, S; Slater, G; Smith, J; Spooner, W; Stabenau, A; Stalker, J; Stupka, E; Ureta-Vidal, A; Vastrik, I; Clamp, M

    2002-01-01

    The Ensembl (http://www.ensembl.org/) database project provides a bioinformatics framework to organise biology around the sequences of large genomes. It is a comprehensive source of stable automatic annotation of the human genome sequence, with confirmed gene predictions that have been integrated with external data sources, and is available as either an interactive web site or as flat files. It is also an open source software engineering project to develop a portable system able to handle very large genomes and associated requirements from sequence analysis to data storage and visualisation. The Ensembl site is one of the leading sources of human genome sequence annotation and provided much of the analysis for publication by the international human genome project of the draft genome. The Ensembl system is being installed around the world in both companies and academic sites on machines ranging from supercomputers to laptops.

  16. Shallow cumuli ensemble statistics for development of a stochastic parameterization

    Science.gov (United States)

    Sakradzija, Mirjana; Seifert, Axel; Heus, Thijs

    2014-05-01

    According to a conventional deterministic approach to the parameterization of moist convection in numerical atmospheric models, a given large scale forcing produces an unique response from the unresolved convective processes. This representation leaves out the small-scale variability of convection, as it is known from the empirical studies of deep and shallow convective cloud ensembles, there is a whole distribution of sub-grid states corresponding to the given large scale forcing. Moreover, this distribution gets broader with the increasing model resolution. This behavior is also consistent with our theoretical understanding of a coarse-grained nonlinear system. We propose an approach to represent the variability of the unresolved shallow-convective states, including the dependence of the sub-grid states distribution spread and shape on the model horizontal resolution. Starting from the Gibbs canonical ensemble theory, Craig and Cohen (2006) developed a theory for the fluctuations in a deep convective ensemble. The micro-states of a deep convective cloud ensemble are characterized by the cloud-base mass flux, which, according to the theory, is exponentially distributed (Boltzmann distribution). Following their work, we study the shallow cumulus ensemble statistics and the distribution of the cloud-base mass flux. We employ a Large-Eddy Simulation model (LES) and a cloud tracking algorithm, followed by a conditional sampling of clouds at the cloud base level, to retrieve the information about the individual cloud life cycles and the cloud ensemble as a whole. In the case of shallow cumulus cloud ensemble, the distribution of micro-states is a generalized exponential distribution. Based on the empirical and theoretical findings, a stochastic model has been developed to simulate the shallow convective cloud ensemble and to test the convective ensemble theory. Stochastic model simulates a compound random process, with the number of convective elements drawn from a

  17. Sequential ensemble-based optimal design for parameter estimation: SEQUENTIAL ENSEMBLE-BASED OPTIMAL DESIGN

    Energy Technology Data Exchange (ETDEWEB)

    Man, Jun [Zhejiang Provincial Key Laboratory of Agricultural Resources and Environment, Institute of Soil and Water Resources and Environmental Science, College of Environmental and Resource Sciences, Zhejiang University, Hangzhou China; Zhang, Jiangjiang [Zhejiang Provincial Key Laboratory of Agricultural Resources and Environment, Institute of Soil and Water Resources and Environmental Science, College of Environmental and Resource Sciences, Zhejiang University, Hangzhou China; Li, Weixuan [Pacific Northwest National Laboratory, Richland Washington USA; Zeng, Lingzao [Zhejiang Provincial Key Laboratory of Agricultural Resources and Environment, Institute of Soil and Water Resources and Environmental Science, College of Environmental and Resource Sciences, Zhejiang University, Hangzhou China; Wu, Laosheng [Department of Environmental Sciences, University of California, Riverside California USA

    2016-10-01

    The ensemble Kalman filter (EnKF) has been widely used in parameter estimation for hydrological models. The focus of most previous studies was to develop more efficient analysis (estimation) algorithms. On the other hand, it is intuitively understandable that a well-designed sampling (data-collection) strategy should provide more informative measurements and subsequently improve the parameter estimation. In this work, a Sequential Ensemble-based Optimal Design (SEOD) method, coupled with EnKF, information theory and sequential optimal design, is proposed to improve the performance of parameter estimation. Based on the first-order and second-order statistics, different information metrics including the Shannon entropy difference (SD), degrees of freedom for signal (DFS) and relative entropy (RE) are used to design the optimal sampling strategy, respectively. The effectiveness of the proposed method is illustrated by synthetic one-dimensional and two-dimensional unsaturated flow case studies. It is shown that the designed sampling strategies can provide more accurate parameter estimation and state prediction compared with conventional sampling strategies. Optimal sampling designs based on various information metrics perform similarly in our cases. The effect of ensemble size on the optimal design is also investigated. Overall, larger ensemble size improves the parameter estimation and convergence of optimal sampling strategy. Although the proposed method is applied to unsaturated flow problems in this study, it can be equally applied in any other hydrological problems.

  18. Membrane bridging and hemifusion by denaturated Munc18.

    Directory of Open Access Journals (Sweden)

    Yi Xu

    Full Text Available Neuronal Munc18-1 and members of the Sec1/Munc18 (SM protein family play a critical function(s in intracellular membrane fusion together with SNARE proteins, but the mechanism of action of SM proteins remains highly enigmatic. During experiments designed to address this question employing a 7-nitrobenz-2-oxa-1,3-diazole (NBD fluorescence de-quenching assay that is widely used to study lipid mixing between reconstituted proteoliposomes, we observed that Munc18-1 from squid (sMunc18-1 was able to increase the apparent NBD fluorescence emission intensity even in the absence of SNARE proteins. Fluorescence emission scans and dynamic light scattering experiments show that this phenomenon arises at least in part from increased light scattering due to sMunc18-1-induced liposome clustering. Nuclear magnetic resonance and circular dichroism data suggest that, although native sMunc18-1 does not bind significantly to lipids, sMunc18-1 denaturation at 37 °C leads to insertion into membranes. The liposome clustering activity of sMunc18-1 can thus be attributed to its ability to bridge two membranes upon (perhaps partial denaturation; correspondingly, this activity is hindered by addition of glycerol. Cryo-electron microscopy shows that liposome clusters induced by sMunc18-1 include extended interfaces where the bilayers of two liposomes come into very close proximity, and clear hemifusion diaphragms. Although the physiological relevance of our results is uncertain, they emphasize the necessity of complementing fluorescence de-quenching assays with alternative experiments in studies of membrane fusion, as well as the importance of considering the potential effects of protein denaturation. In addition, our data suggest a novel mechanism of membrane hemifusion induced by amphipathic macromolecules that does not involve formation of a stalk intermediate.

  19. Strategies for denaturing the weapons-grade plutonium stockpile

    International Nuclear Information System (INIS)

    Buckner, M.R.; Parks, P.B.

    1992-10-01

    In the next few years, approximately 50 metric tons of weapons-grade plutonium and 150 metric tons of highly-enriched uranium (HEU) may be removed from nuclear weapons in the US and declared excess. These materials represent a significant energy resource that could substantially contribute to our national energy requirements. HEU can be used as fuel in naval reactors, or diluted with depleted uranium for use as fuel in commercial reactors. This paper proposes to use the weapons-grade plutonium as fuel in light water reactors. The first such reactor would demonstrate the dual objectives of producing electrical power and denaturing the plutonium to prevent use in nuclear weapons

  20. On the forecast skill of a convection-permitting ensemble

    Science.gov (United States)

    Schellander-Gorgas, Theresa; Wang, Yong; Meier, Florian; Weidle, Florian; Wittmann, Christoph; Kann, Alexander

    2017-01-01

    The 2.5 km convection-permitting (CP) ensemble AROME-EPS (Applications of Research to Operations at Mesoscale - Ensemble Prediction System) is evaluated by comparison with the regional 11 km ensemble ALADIN-LAEF (Aire Limitée Adaption dynamique Développement InterNational - Limited Area Ensemble Forecasting) to show whether a benefit is provided by a CP EPS. The evaluation focuses on the abilities of the ensembles to quantitatively predict precipitation during a 3-month convective summer period over areas consisting of mountains and lowlands. The statistical verification uses surface observations and 1 km × 1 km precipitation analyses, and the verification scores involve state-of-the-art statistical measures for deterministic and probabilistic forecasts as well as novel spatial verification methods. The results show that the convection-permitting ensemble with higher-resolution AROME-EPS outperforms its mesoscale counterpart ALADIN-LAEF for precipitation forecasts. The positive impact is larger for the mountainous areas than for the lowlands. In particular, the diurnal precipitation cycle is improved in AROME-EPS, which leads to a significant improvement of scores at the concerned times of day (up to approximately one-third of the scored verification measure). Moreover, there are advantages for higher precipitation thresholds at small spatial scales, which are due to the improved simulation of the spatial structure of precipitation.

  1. An automated approach to network features of protein structure ensembles

    Science.gov (United States)

    Bhattacharyya, Moitrayee; Bhat, Chanda R; Vishveshwara, Saraswathi

    2013-01-01

    Network theory applied to protein structures provides insights into numerous problems of biological relevance. The explosion in structural data available from PDB and simulations establishes a need to introduce a standalone-efficient program that assembles network concepts/parameters under one hood in an automated manner. Herein, we discuss the development/application of an exhaustive, user-friendly, standalone program package named PSN-Ensemble, which can handle structural ensembles generated through molecular dynamics (MD) simulation/NMR studies or from multiple X-ray structures. The novelty in network construction lies in the explicit consideration of side-chain interactions among amino acids. The program evaluates network parameters dealing with topological organization and long-range allosteric communication. The introduction of a flexible weighing scheme in terms of residue pairwise cross-correlation/interaction energy in PSN-Ensemble brings in dynamical/chemical knowledge into the network representation. Also, the results are mapped on a graphical display of the structure, allowing an easy access of network analysis to a general biological community. The potential of PSN-Ensemble toward examining structural ensemble is exemplified using MD trajectories of an ubiquitin-conjugating enzyme (UbcH5b). Furthermore, insights derived from network parameters evaluated using PSN-Ensemble for single-static structures of active/inactive states of β2-adrenergic receptor and the ternary tRNA complexes of tyrosyl tRNA synthetases (from organisms across kingdoms) are discussed. PSN-Ensemble is freely available from http://vishgraph.mbu.iisc.ernet.in/PSN-Ensemble/psn_index.html. PMID:23934896

  2. Glutamate Induced Thermal Equilibrium Intermediate and Counteracting Effect on Chemical Denaturation of Proteins.

    Science.gov (United States)

    Anumalla, Bramhini; Prabhu, N Prakash

    2018-01-25

    When organisms are subjected to stress conditions, one of their adaptive responses is accumulation of small organic molecules called osmolytes. These osmolytes affect the structure and stability of the biological macromolecules including proteins. The present study examines the effect of a negatively charged amino acid osmolyte, glutamate (Glu), on two model proteins, ribonuclease A (RNase A) and α-lactalbumin (α-LA), which have positive and negative surface charges at pH 7, respectively. These proteins follow two-state unfolding transitions during both heat and chemical induced denaturation processes. The addition of Glu stabilizes the proteins against temperature and induces an early equilibrium intermediate during unfolding. The stability is found to be enthalpy-driven, and the free energy of stabilization is more for α-LA compared to RNase A. The decrease in the partial molar volume and compressibility of both of the proteins in the presence of Glu suggests that the proteins attain a more compact state through surface hydration which could provide a more stable conformation. This is also supported by molecule dynamic simulation studies which demonstrate that the water density around the proteins is increased upon the addition of Glu. Further, the intermediates could be completely destabilized by lower concentrations (∼0.5 M) of guanidinium chloride and salt. However, urea subverts the Glu-induced intermediate formed by α-LA, whereas it only slightly destabilizes in the case of RNase A which has a positive surface charge and could possess charge-charge interactions with Glu. This suggests that, apart from hydration, columbic interactions might also contribute to the stability of the intermediate. Gdm-induced denaturation of RNase A and α-LA in the absence and the presence of Glu at different temperatures was carried out. These results also show the Glu-induced stabilization of both of the proteins; however, all of the unfolding transitions followed two-state

  3. U.S. leans toward denatured thorium cycle

    International Nuclear Information System (INIS)

    Smock, R.

    1977-01-01

    Denatured thorium appears to be the most promising among the nonproliferating alternatives to the plutonium cycle, which the Carter Administration is trying to cancel. Criteria for a better system include uranium utilization comparable to current light water reactors and minimal separation of fissile material into the waste stream. Comparisons with other systems conclude that thorium is preferable because it can lead to an acceptable fast breeder. The thorium cycle can be placed in energy centers for sensitive facilities and can also be introduced into ongoing light water systems. Reprocessing can be handled in the centers, where thorium can be mixed with plutonium for use in reactors within the center, while light water reactors operate on the outside. Any fuel leaving the center would be unsuitable for weapons. Later adaptation to in-center fast breeders will extend energy supplies, although a thorium breeder will be less efficient than a plutonium fast breeder. Denatured thorium is a technical answer to a complex political problem, but those in the nuclear industry see the U.S. goal of a nonproliferating fuel as futile in the light of world politics and breeder efforts in other countries

  4. Thermal denaturation of sunflower globulins in low moisture conditions

    International Nuclear Information System (INIS)

    Rouilly, A.; Orliac, O.; Silvestre, F.; Rigal, L.

    2003-01-01

    DSC analysis in pressure resisting pans of sunflower oil cake makes appear the endothermic peak of sunflower globulins denaturation. Its temperature decreases from 189.5 to 119.9 deg. C while the corresponding enthalpy increases from 2.6 to 3.3 J/g of sample, or from 6.7 to 12.2 J/g of dry protein, when the samples moisture content varies from 0 to 30.0% of the total weight. The plot of the denaturation temperature versus the moisture content is not linear but has a rounded global shape and seems to follow the hydration behavior of the proteins, modeled with the sorption isotherm. As it can be seen on scanning electron microscopy (SEM) micrographs, protein corpuscles 'melt' after such a thermal treatment and large aggregates form by coagulation. Moisture dependence of the 'fusion' temperature of native proteic organization, in low moisture conditions, offers so a new characterization method for the use of vegetable proteins in agro-materials

  5. Thermal denaturation of sunflower globulins in low moisture conditions

    Energy Technology Data Exchange (ETDEWEB)

    Rouilly, A.; Orliac, O.; Silvestre, F.; Rigal, L

    2003-03-05

    DSC analysis in pressure resisting pans of sunflower oil cake makes appear the endothermic peak of sunflower globulins denaturation. Its temperature decreases from 189.5 to 119.9 deg. C while the corresponding enthalpy increases from 2.6 to 3.3 J/g of sample, or from 6.7 to 12.2 J/g of dry protein, when the samples moisture content varies from 0 to 30.0% of the total weight. The plot of the denaturation temperature versus the moisture content is not linear but has a rounded global shape and seems to follow the hydration behavior of the proteins, modeled with the sorption isotherm. As it can be seen on scanning electron microscopy (SEM) micrographs, protein corpuscles 'melt' after such a thermal treatment and large aggregates form by coagulation. Moisture dependence of the 'fusion' temperature of native proteic organization, in low moisture conditions, offers so a new characterization method for the use of vegetable proteins in agro-materials.

  6. Acetic acid denaturing pulsed field capillary electrophoresis for RNA separation.

    Science.gov (United States)

    Li, Zhenqing; Dou, Xiaoming; Ni, Yi; Sumitomo, Keiko; Yamaguchi, Yoshinori

    2010-10-01

    Based on our previous work of in-capillary denaturing polymer electrophoresis, we present a study of RNA molecular separation up to 6.0 kilo nucleotide by pulsed field CE. This is the first systematic investigation of electrophoresis of a larger molecular mass RNA in linear hydroxyethylcellulose (HEC) under pulsed field conditions. The parameters that may influence the separation performance, e.g. gel polymer concentration, modulation depth and pulse frequency, are analyzed in terms of resolution and mobility. For denaturing and separating RNA in the capillary simultaneously, 2 M acetic acid was added into the HEC polymer to serve as separation buffer. Result shows that (i) in pulsed field conditions, RNA separation can be achieved in a wide range of concentration of HEC polymer, and RNA fragments between 0.3 and 0.6 kilo nucleotide are sensitive to the polymer concentration; (ii) under certain pulsed field conditions, RNA fragments move linearly as the modulation depth increases; (iii) 12.5 Hz is the resonance frequency for RNA reorientation time and applied frequency.

  7. Conservation of Mass and Preservation of Positivity with Ensemble-Type Kalman Filter Algorithms

    Science.gov (United States)

    Janjic, Tijana; Mclaughlin, Dennis; Cohn, Stephen E.; Verlaan, Martin

    2014-01-01

    This paper considers the incorporation of constraints to enforce physically based conservation laws in the ensemble Kalman filter. In particular, constraints are used to ensure that the ensemble members and the ensemble mean conserve mass and remain nonnegative through measurement updates. In certain situations filtering algorithms such as the ensemble Kalman filter (EnKF) and ensemble transform Kalman filter (ETKF) yield updated ensembles that conserve mass but are negative, even though the actual states must be nonnegative. In such situations if negative values are set to zero, or a log transform is introduced, the total mass will not be conserved. In this study, mass and positivity are both preserved by formulating the filter update as a set of quadratic programming problems that incorporate non-negativity constraints. Simple numerical experiments indicate that this approach can have a significant positive impact on the posterior ensemble distribution, giving results that are more physically plausible both for individual ensemble members and for the ensemble mean. In two examples, an update that includes a non-negativity constraint is able to properly describe the transport of a sharp feature (e.g., a triangle or cone). A number of implementation questions still need to be addressed, particularly the need to develop a computationally efficient quadratic programming update for large ensemble.

  8. Ensemble forecasting of species distributions.

    Science.gov (United States)

    Araújo, Miguel B; New, Mark

    2007-01-01

    Concern over implications of climate change for biodiversity has led to the use of bioclimatic models to forecast the range shifts of species under future climate-change scenarios. Recent studies have demonstrated that projections by alternative models can be so variable as to compromise their usefulness for guiding policy decisions. Here, we advocate the use of multiple models within an ensemble forecasting framework and describe alternative approaches to the analysis of bioclimatic ensembles, including bounding box, consensus and probabilistic techniques. We argue that, although improved accuracy can be delivered through the traditional tasks of trying to build better models with improved data, more robust forecasts can also be achieved if ensemble forecasts are produced and analysed appropriately.

  9. Denaturation/Renaturation of Organophosphorus Acid Anhydrolase (OPAA) Using Guanidinium Hydrochloride and Urea

    National Research Council Canada - National Science Library

    Ong, K. K; Sun, Z; Cheng, T. C; Wei, Y; Yuan, J. M; Yin, R

    2004-01-01

    .... Using organophosphorus acid anhydrolase (OPAA) as the model protein, a guanidinium hydrochloride and urea denaturation/renaturation study was conducted and measured both optically and enzymatically...

  10. Denaturation/Renaturation of Organophosphorus Acid Anhydrolase (OPAA) Using Guanidinium Hydrochloride and Urea

    National Research Council Canada - National Science Library

    Ong, K. K; Sun, Z; Cheng, T. C; Wei, Y; Yuan, J. M; Yin, R

    2004-01-01

    ...; thereby indicating conformational changes. Similar results were obtained with circular dichroism as the peak representing the alpha-helix conformation decreased as denaturant concentration was increased...

  11. Visualization of early events in acetic acid denaturation of HIV-1 protease: a molecular dynamics study.

    Directory of Open Access Journals (Sweden)

    Aditi Narendra Borkar

    Full Text Available Protein denaturation plays a crucial role in cellular processes. In this study, denaturation of HIV-1 Protease (PR was investigated by all-atom MD simulations in explicit solvent. The PR dimer and monomer were simulated separately in 9 M acetic acid (9 M AcOH solution and water to study the denaturation process of PR in acetic acid environment. Direct visualization of the denaturation dynamics that is readily available from such simulations has been presented. Our simulations in 9 M AcOH reveal that the PR denaturation begins by separation of dimer into intact monomers and it is only after this separation that the monomer units start denaturing. The denaturation of the monomers is flagged off by the loss of crucial interactions between the α-helix at C-terminal and surrounding β-strands. This causes the structure to transit from the equilibrium dynamics to random non-equilibrating dynamics. Residence time calculations indicate that denaturation occurs via direct interaction of the acetic acid molecules with certain regions of the protein in 9 M AcOH. All these observations have helped to decipher a picture of the early events in acetic acid denaturation of PR and have illustrated that the α-helix and the β-sheet at the C-terminus of a native and functional PR dimer should maintain both the stability and the function of the enzyme and thus present newer targets for blocking PR function.

  12. Ensemble method for dengue prediction.

    Science.gov (United States)

    Buczak, Anna L; Baugher, Benjamin; Moniz, Linda J; Bagley, Thomas; Babin, Steven M; Guven, Erhan

    2018-01-01

    In the 2015 NOAA Dengue Challenge, participants made three dengue target predictions for two locations (Iquitos, Peru, and San Juan, Puerto Rico) during four dengue seasons: 1) peak height (i.e., maximum weekly number of cases during a transmission season; 2) peak week (i.e., week in which the maximum weekly number of cases occurred); and 3) total number of cases reported during a transmission season. A dengue transmission season is the 12-month period commencing with the location-specific, historical week with the lowest number of cases. At the beginning of the Dengue Challenge, participants were provided with the same input data for developing the models, with the prediction testing data provided at a later date. Our approach used ensemble models created by combining three disparate types of component models: 1) two-dimensional Method of Analogues models incorporating both dengue and climate data; 2) additive seasonal Holt-Winters models with and without wavelet smoothing; and 3) simple historical models. Of the individual component models created, those with the best performance on the prior four years of data were incorporated into the ensemble models. There were separate ensembles for predicting each of the three targets at each of the two locations. Our ensemble models scored higher for peak height and total dengue case counts reported in a transmission season for Iquitos than all other models submitted to the Dengue Challenge. However, the ensemble models did not do nearly as well when predicting the peak week. The Dengue Challenge organizers scored the dengue predictions of the Challenge participant groups. Our ensemble approach was the best in predicting the total number of dengue cases reported for transmission season and peak height for Iquitos, Peru.

  13. Ensemble method for dengue prediction.

    Directory of Open Access Journals (Sweden)

    Anna L Buczak

    Full Text Available In the 2015 NOAA Dengue Challenge, participants made three dengue target predictions for two locations (Iquitos, Peru, and San Juan, Puerto Rico during four dengue seasons: 1 peak height (i.e., maximum weekly number of cases during a transmission season; 2 peak week (i.e., week in which the maximum weekly number of cases occurred; and 3 total number of cases reported during a transmission season. A dengue transmission season is the 12-month period commencing with the location-specific, historical week with the lowest number of cases. At the beginning of the Dengue Challenge, participants were provided with the same input data for developing the models, with the prediction testing data provided at a later date.Our approach used ensemble models created by combining three disparate types of component models: 1 two-dimensional Method of Analogues models incorporating both dengue and climate data; 2 additive seasonal Holt-Winters models with and without wavelet smoothing; and 3 simple historical models. Of the individual component models created, those with the best performance on the prior four years of data were incorporated into the ensemble models. There were separate ensembles for predicting each of the three targets at each of the two locations.Our ensemble models scored higher for peak height and total dengue case counts reported in a transmission season for Iquitos than all other models submitted to the Dengue Challenge. However, the ensemble models did not do nearly as well when predicting the peak week.The Dengue Challenge organizers scored the dengue predictions of the Challenge participant groups. Our ensemble approach was the best in predicting the total number of dengue cases reported for transmission season and peak height for Iquitos, Peru.

  14. Advanced Atmospheric Ensemble Modeling Techniques

    Energy Technology Data Exchange (ETDEWEB)

    Buckley, R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Chiswell, S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Kurzeja, R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Maze, G. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Viner, B. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Werth, D. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-09-29

    Ensemble modeling (EM), the creation of multiple atmospheric simulations for a given time period, has become an essential tool for characterizing uncertainties in model predictions. We explore two novel ensemble modeling techniques: (1) perturbation of model parameters (Adaptive Programming, AP), and (2) data assimilation (Ensemble Kalman Filter, EnKF). The current research is an extension to work from last year and examines transport on a small spatial scale (<100 km) in complex terrain, for more rigorous testing of the ensemble technique. Two different release cases were studied, a coastal release (SF6) and an inland release (Freon) which consisted of two release times. Observations of tracer concentration and meteorology are used to judge the ensemble results. In addition, adaptive grid techniques have been developed to reduce required computing resources for transport calculations. Using a 20- member ensemble, the standard approach generated downwind transport that was quantitatively good for both releases; however, the EnKF method produced additional improvement for the coastal release where the spatial and temporal differences due to interior valley heating lead to the inland movement of the plume. The AP technique showed improvements for both release cases, with more improvement shown in the inland release. This research demonstrated that transport accuracy can be improved when models are adapted to a particular location/time or when important local data is assimilated into the simulation and enhances SRNL’s capability in atmospheric transport modeling in support of its current customer base and local site missions, as well as our ability to attract new customers within the intelligence community.

  15. Ensemble Kalman filtering with residual nudging

    KAUST Repository

    Luo, X.

    2012-10-03

    Covariance inflation and localisation are two important techniques that are used to improve the performance of the ensemble Kalman filter (EnKF) by (in effect) adjusting the sample covariances of the estimates in the state space. In this work, an additional auxiliary technique, called residual nudging, is proposed to monitor and, if necessary, adjust the residual norms of state estimates in the observation space. In an EnKF with residual nudging, if the residual norm of an analysis is larger than a pre-specified value, then the analysis is replaced by a new one whose residual norm is no larger than a pre-specified value. Otherwise, the analysis is considered as a reasonable estimate and no change is made. A rule for choosing the pre-specified value is suggested. Based on this rule, the corresponding new state estimates are explicitly derived in case of linear observations. Numerical experiments in the 40-dimensional Lorenz 96 model show that introducing residual nudging to an EnKF may improve its accuracy and/or enhance its stability against filter divergence, especially in the small ensemble scenario.

  16. Ensemble Kalman filtering with residual nudging

    Directory of Open Access Journals (Sweden)

    Xiaodong Luo

    2012-10-01

    Full Text Available Covariance inflation and localisation are two important techniques that are used to improve the performance of the ensemble Kalman filter (EnKF by (in effect adjusting the sample covariances of the estimates in the state space. In this work, an additional auxiliary technique, called residual nudging, is proposed to monitor and, if necessary, adjust the residual norms of state estimates in the observation space. In an EnKF with residual nudging, if the residual norm of an analysis is larger than a pre-specified value, then the analysis is replaced by a new one whose residual norm is no larger than a pre-specified value. Otherwise, the analysis is considered as a reasonable estimate and no change is made. A rule for choosing the pre-specified value is suggested. Based on this rule, the corresponding new state estimates are explicitly derived in case of linear observations. Numerical experiments in the 40-dimensional Lorenz 96 model show that introducing residual nudging to an EnKF may improve its accuracy and/or enhance its stability against filter divergence, especially in the small ensemble scenario.

  17. Adiabatic passage and ensemble control of quantum systems

    International Nuclear Information System (INIS)

    Leghtas, Z; Sarlette, A; Rouchon, P

    2011-01-01

    This paper considers population transfer between eigenstates of a finite quantum ladder controlled by a classical electric field. Using an appropriate change of variables, we show that this setting can be set in the framework of adiabatic passage, which is known to facilitate ensemble control of quantum systems. Building on this insight, we present a mathematical proof of robustness for a control protocol-chirped pulse-practised by experimentalists to drive an ensemble of quantum systems from the ground state to the most excited state. We then propose new adiabatic control protocols using a single chirped and amplitude-shaped pulse, to robustly perform any permutation of eigenstate populations, on an ensemble of systems with unknown coupling strengths. These adiabatic control protocols are illustrated by simulations on a four-level ladder.

  18. Combining 2-m temperature nowcasting and short range ensemble forecasting

    Directory of Open Access Journals (Sweden)

    A. Kann

    2011-12-01

    Full Text Available During recent years, numerical ensemble prediction systems have become an important tool for estimating the uncertainties of dynamical and physical processes as represented in numerical weather models. The latest generation of limited area ensemble prediction systems (LAM-EPSs allows for probabilistic forecasts at high resolution in both space and time. However, these systems still suffer from systematic deficiencies. Especially for nowcasting (0–6 h applications the ensemble spread is smaller than the actual forecast error. This paper tries to generate probabilistic short range 2-m temperature forecasts by combining a state-of-the-art nowcasting method and a limited area ensemble system, and compares the results with statistical methods. The Integrated Nowcasting Through Comprehensive Analysis (INCA system, which has been in operation at the Central Institute for Meteorology and Geodynamics (ZAMG since 2006 (Haiden et al., 2011, provides short range deterministic forecasts at high temporal (15 min–60 min and spatial (1 km resolution. An INCA Ensemble (INCA-EPS of 2-m temperature forecasts is constructed by applying a dynamical approach, a statistical approach, and a combined dynamic-statistical method. The dynamical method takes uncertainty information (i.e. ensemble variance from the operational limited area ensemble system ALADIN-LAEF (Aire Limitée Adaptation Dynamique Développement InterNational Limited Area Ensemble Forecasting which is running operationally at ZAMG (Wang et al., 2011. The purely statistical method assumes a well-calibrated spread-skill relation and applies ensemble spread according to the skill of the INCA forecast of the most recent past. The combined dynamic-statistical approach adapts the ensemble variance gained from ALADIN-LAEF with non-homogeneous Gaussian regression (NGR which yields a statistical mbox{correction} of the first and second moment (mean bias and dispersion for Gaussian distributed continuous

  19. Irreversible denaturation of maltodextrin glucosidase studied by differential scanning calorimetry, circular dichroism, and turbidity measurements.

    Science.gov (United States)

    Goyal, Megha; Chaudhuri, Tapan K; Kuwajima, Kunihiro

    2014-01-01

    Thermal denaturation of Escherichia coli maltodextrin glucosidase was studied by differential scanning calorimetry, circular dichroism (230 nm), and UV-absorption measurements (340 nm), which were respectively used to monitor heat absorption, conformational unfolding, and the production of solution turbidity. The denaturation was irreversible, and the thermal transition recorded at scan rates of 0.5-1.5 K/min was significantly scan-rate dependent, indicating that the thermal denaturation was kinetically controlled. The absence of a protein-concentration effect on the thermal transition indicated that the denaturation was rate-limited by a mono-molecular process. From the analysis of the calorimetric thermograms, a one-step irreversible model well represented the thermal denaturation of the protein. The calorimetrically observed thermal transitions showed excellent coincidence with the turbidity transitions monitored by UV-absorption as well as with the unfolding transitions monitored by circular dichroism. The thermal denaturation of the protein was thus rate-limited by conformational unfolding, which was followed by a rapid irreversible formation of aggregates that produced the solution turbidity. It is thus important to note that the absence of the protein-concentration effect on the irreversible thermal denaturation does not necessarily means the absence of protein aggregation itself. The turbidity measurements together with differential scanning calorimetry in the irreversible thermal denaturation of the protein provided a very effective approach for understanding the mechanisms of the irreversible denaturation. The Arrhenius-equation parameters obtained from analysis of the thermal denaturation were compared with those of other proteins that have been reported to show the one-step irreversible thermal denaturation. Maltodextrin glucosidase had sufficiently high kinetic stability with a half-life of 68 days at a physiological temperature (37°C).

  20. Teaching Strategies for Specialized Ensembles.

    Science.gov (United States)

    Teaching Music, 1999

    1999-01-01

    Provides a strategy, from the book "Strategies for Teaching Specialized Ensembles," that addresses Standard 9A of the National Standards for Music Education. Explains that students will identify and describe the musical and historical characteristics of the classical era in music they perform and in audio examples. (CMK)

  1. Multimodel ensembles of wheat growth

    DEFF Research Database (Denmark)

    Martre, Pierre; Wallach, Daniel; Asseng, Senthold

    2015-01-01

    , but such studies are difficult to organize and have only recently begun. We report on the largest ensemble study to date, of 27 wheat models tested in four contrasting locations for their accuracy in simulating multiple crop growth and yield variables. The relative error averaged over models was 24...

  2. Spectral Diagonal Ensemble Kalman Filters

    Czech Academy of Sciences Publication Activity Database

    Kasanický, Ivan; Mandel, Jan; Vejmelka, Martin

    2015-01-01

    Roč. 22, č. 4 (2015), s. 485-497 ISSN 1023-5809 R&D Projects: GA ČR GA13-34856S Grant - others:NSF(US) DMS-1216481 Institutional support: RVO:67985807 Keywords : data assimilation * ensemble Kalman filter * spectral representation Subject RIV: DG - Athmosphere Sciences, Meteorology Impact factor: 1.321, year: 2015

  3. Genetic Algorithm Optimized Neural Networks Ensemble as ...

    African Journals Online (AJOL)

    Marquardt algorithm by varying conditions such as inputs, hidden neurons, initialization, training sets and random Gaussian noise injection to ... Several such ensembles formed the population which was evolved to generate the fittest ensemble.

  4. Global Ensemble Forecast System (GEFS) [1 Deg.

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Global Ensemble Forecast System (GEFS) is a weather forecast model made up of 21 separate forecasts, or ensemble members. The National Centers for Environmental...

  5. Localization of atomic ensembles via superfluorescence

    International Nuclear Information System (INIS)

    Macovei, Mihai; Evers, Joerg; Keitel, Christoph H.; Zubairy, M. Suhail

    2007-01-01

    The subwavelength localization of an ensemble of atoms concentrated to a small volume in space is investigated. The localization relies on the interaction of the ensemble with a standing wave laser field. The light scattered in the interaction of the standing wave field and the atom ensemble depends on the position of the ensemble relative to the standing wave nodes. This relation can be described by a fluorescence intensity profile, which depends on the standing wave field parameters and the ensemble properties and which is modified due to collective effects in the ensemble of nearby particles. We demonstrate that the intensity profile can be tailored to suit different localization setups. Finally, we apply these results to two localization schemes. First, we show how to localize an ensemble fixed at a certain position in the standing wave field. Second, we discuss localization of an ensemble passing through the standing wave field

  6. Uranium production in thorium/denatured uranium fueled PWRs

    International Nuclear Information System (INIS)

    Arthur, W.B.

    1977-01-01

    Uranium-232 buildup in a thorium/denatured uranium fueled pressurized water reactor, PWR(Th), was studied using a modified version of the spectrum-dependent zero dimensional depletion code, LEOPARD. The generic Combustion Engineering System 80 reactor design was selected as the reactor model for the calculations. Reactors fueled with either enriched natural uranium and self-generated recycled uranium or uranium from a thorium breeder and self-generated recycled uranium were considered. For enriched natural uranium, concentrations of 232 U varied from about 135 ppM ( 232 U/U weight basis) in the zeroth generation to about 260 ppM ( 232 U/U weight basis) at the end of the fifth generation. For the case in which thorium breeder fuel (with its relatively high 232 U concentration) was used as reactor makeup fuel, concentrations of 232 U varied from 441 ppM ( 232 U/U weight basis) at discharge from the first generation to about 512 ppM ( 232 U/U weight basis) at the end of the fifth generation. Concentrations in freshly fabricated fuel for this later case were 20 to 35% higher than the discharge concentration. These concentrations are low when compared to those of other thorium fueled reactor types (HTGR and MSBR) because of the relatively high 238 U concentration added to the fuel as a denaturant. Excellent agreement was found between calculated and existing experimental values. Nevertheless, caution is urged in the use of these values because experimental results are very limited, and the relevant nuclear data, especially for 231 Pa and 232 U, are not of high quality

  7. The generation of denatured reactor plutonium by different options of the fuel cycle

    Energy Technology Data Exchange (ETDEWEB)

    Broeders, C.H.M.; Kessler, G. [Inst. for Neutron Physics and Reactor Technology, Research Center Karlsruhe (Germany)

    2006-11-15

    Denatured (proliferation resistant) reactor plutonium can be generated in a number of different fuel cycle options. First denatured reactor plutonium can be obtained if, instead of low enriched U-235 PWR fuel, re-enriched U-235/U-236 from reprocessed uranium is used (fuel type A). Also the envisaged existing 2,500 t of reactor plutonium (being generated world wide up to the year 2010), mostly stored in intermediate fuel storage facilities at present, could be converted during a transition phase into denatured reactor plutonium by the options fuel type B and D. Denatured reactor plutonium could have the same safeguards standard as present low enriched (<20% U-235) LWR fuel. It could be incinerated by recycling once or twice in PWRs and subsequently by multi-recycling in FRs (CAPRA type or IFRs). Once denatured, such reactor plutonium could remain denatured during multiple recycling. In a PWR, e.g., denatured reactor plutonium could be destroyed at a rate of about 250 kg/GWey. While denatured reactor plutonium could be recycled and incinerated under relieved IAEA safeguards, neptunium would still have to be monitored by the IAEA in future for all cases in which considerable amounts of neptunium are produced. (orig.)

  8. Heat denaturation of soy glycinin : Influence of pH and ionic strength on molecular structure

    NARCIS (Netherlands)

    Lakemond, C.M.M.; Jongh, de H.H.J.; Hessing, M.; Gruppen, H.; Voragen, A.G.J.

    2000-01-01

    The 7S/11S glycinin equilibrium as found in Lakemond et al. (J. Agric. Food Chem. 2000, 48, xxxx-xxxx) at ambient temperatures influences heat denaturation. It is found that the 7S form of glycinin denatures at a lower temperature than the 11S form, as demonstrated by a combination of calorimetric

  9. 27 CFR 20.148 - Manufacture of articles with completely denatured alcohol.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Manufacture of articles with completely denatured alcohol. 20.148 Section 20.148 Alcohol, Tobacco Products and Firearms ALCOHOL... ALCOHOL AND RUM Sale and Use of Completely Denatured Alcohol § 20.148 Manufacture of articles with...

  10. Cavity quantum electrodynamics with a Rydberg-blocked atomic ensemble

    DEFF Research Database (Denmark)

    Guerlin, Christine; Brion, Etienne; Esslinger, Tilman

    2010-01-01

    The realization of a Jaynes-Cummings model in the optical domain is proposed for an atomic ensemble. The scheme exploits the collective coupling of the atoms to a quantized cavity mode and the nonlinearity introduced by coupling to high-lying Rydberg states. A two-photon transition resonantly cou...

  11. The National Solo and Ensemble Contest 1929-1937

    Science.gov (United States)

    Meyers, Brian D.

    2012-01-01

    This study is the first investigation of the nine-year history of the National Solo and Ensemble Contests, held in the United States in conjunction with the National School Band and Orchestra Contests of the late 1920s and early to mid-1930s. Primary sources used include letters from those involved with the planning of the contests, meeting…

  12. Breaking of ensembles of linear and nonlinear oscillators

    International Nuclear Information System (INIS)

    Buts, V.A.

    2016-01-01

    Some results concerning the study of the dynamics of ensembles of linear and nonlinear oscillators are stated. It is shown that, in general, a stable ensemble of linear oscillator has a limited number of oscillators. This number has been defined for some simple models. It is shown that the features of the dynamics of linear oscillators can be used for conversion of the low-frequency energy oscillations into high frequency oscillations. The dynamics of coupled nonlinear oscillators in most cases is chaotic. For such a case, it is shown that the statistical characteristics (moments) of chaotic motion can significantly reduce potential barriers that keep the particles in the capture region

  13. Reservoir History Matching Using Ensemble Kalman Filters with Anamorphosis Transforms

    KAUST Repository

    Aman, Beshir M.

    2012-12-01

    This work aims to enhance the Ensemble Kalman Filter performance by transforming the non-Gaussian state variables into Gaussian variables to be a step closer to optimality. This is done by using univariate and multivariate Box-Cox transformation. Some History matching methods such as Kalman filter, particle filter and the ensemble Kalman filter are reviewed and applied to a test case in the reservoir application. The key idea is to apply the transformation before the update step and then transform back after applying the Kalman correction. In general, the results of the multivariate method was promising, despite the fact it over-estimated some variables.

  14. Ensemble Kalman filtering with one-step-ahead smoothing

    KAUST Repository

    Raboudi, Naila F.

    2018-01-11

    The ensemble Kalman filter (EnKF) is widely used for sequential data assimilation. It operates as a succession of forecast and analysis steps. In realistic large-scale applications, EnKFs are implemented with small ensembles and poorly known model error statistics. This limits their representativeness of the background error covariances and, thus, their performance. This work explores the efficiency of the one-step-ahead (OSA) smoothing formulation of the Bayesian filtering problem to enhance the data assimilation performance of EnKFs. Filtering with OSA smoothing introduces an updated step with future observations, conditioning the ensemble sampling with more information. This should provide an improved background ensemble in the analysis step, which may help to mitigate the suboptimal character of EnKF-based methods. Here, the authors demonstrate the efficiency of a stochastic EnKF with OSA smoothing for state estimation. They then introduce a deterministic-like EnKF-OSA based on the singular evolutive interpolated ensemble Kalman (SEIK) filter. The authors show that the proposed SEIK-OSA outperforms both SEIK, as it efficiently exploits the data twice, and the stochastic EnKF-OSA, as it avoids observational error undersampling. They present extensive assimilation results from numerical experiments conducted with the Lorenz-96 model to demonstrate SEIK-OSA’s capabilities.

  15. An Adaptive Approach to Mitigate Background Covariance Limitations in the Ensemble Kalman Filter

    KAUST Repository

    Song, Hajoon

    2010-07-01

    A new approach is proposed to address the background covariance limitations arising from undersampled ensembles and unaccounted model errors in the ensemble Kalman filter (EnKF). The method enhances the representativeness of the EnKF ensemble by augmenting it with new members chosen adaptively to add missing information that prevents the EnKF from fully fitting the data to the ensemble. The vectors to be added are obtained by back projecting the residuals of the observation misfits from the EnKF analysis step onto the state space. The back projection is done using an optimal interpolation (OI) scheme based on an estimated covariance of the subspace missing from the ensemble. In the experiments reported here, the OI uses a preselected stationary background covariance matrix, as in the hybrid EnKF–three-dimensional variational data assimilation (3DVAR) approach, but the resulting correction is included as a new ensemble member instead of being added to all existing ensemble members. The adaptive approach is tested with the Lorenz-96 model. The hybrid EnKF–3DVAR is used as a benchmark to evaluate the performance of the adaptive approach. Assimilation experiments suggest that the new adaptive scheme significantly improves the EnKF behavior when it suffers from small size ensembles and neglected model errors. It was further found to be competitive with the hybrid EnKF–3DVAR approach, depending on ensemble size and data coverage.

  16. Cation-Induced Stabilization and Denaturation of DNA Origami Nanostructures in Urea and Guanidinium Chloride.

    Science.gov (United States)

    Ramakrishnan, Saminathan; Krainer, Georg; Grundmeier, Guido; Schlierf, Michael; Keller, Adrian

    2017-11-01

    The stability of DNA origami nanostructures under various environmental conditions constitutes an important issue in numerous applications, including drug delivery, molecular sensing, and single-molecule biophysics. Here, the effect of Na + and Mg 2+ concentrations on DNA origami stability is investigated in the presence of urea and guanidinium chloride (GdmCl), two strong denaturants commonly employed in protein folding studies. While increasing concentrations of both cations stabilize the DNA origami nanostructures against urea denaturation, they are found to promote DNA origami denaturation by GdmCl. These inverse behaviors are rationalized by a salting-out of Gdm + to the hydrophobic DNA base stack. The effect of cation-induced DNA origami denaturation by GdmCl deserves consideration in the design of single-molecule studies and may potentially be exploited in future applications such as selective denaturation for purification purposes. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Interim assessment of the denatured 233U fuel cycle: feasibility and nonproliferation characteristics

    International Nuclear Information System (INIS)

    Abbott, L.S.; Bartine, D.E.; Burns, T.J.

    1979-12-01

    A fuel cycle that employs 233 U denatured with 238 U and mixed with thorium fertile material is examined with respect to its proliferation-resistance characteristics and its technical and economic feasibility. The rationale for considering the denatured 233 U fuel cycle is presented, and the impact of the denatured fuel on the performance of Light-Water Reactors, Spectral-Shift-Controlled Reactors, Gas-Cooled Reactors, Heavy-Water Reactors, and Fast Breeder Reactors is discussed. The scope of the R, D and D programs to commercialize these reactors and their associated fuel cycles is also summarized and the resource requirements and economics of denatured 233 U cycles are compared to those of the conventional Pu/U cycle. In addition, several nuclear power systems that employ denatured 233 U fuel and are based on the energy center concept are evaluated

  18. Thermal, chemical and pH induced unfolding of turmeric root lectin: modes of denaturation.

    Directory of Open Access Journals (Sweden)

    Himadri Biswas

    Full Text Available Curcuma longa rhizome lectin, of non-seed origin having antifungal, antibacterial and α-glucosidase inhibitory activities, forms a homodimer with high thermal stability as well as acid tolerance. Size exclusion chromatography and dynamic light scattering show it to be a dimer at pH 7, but it converts to a monomer near pH 2. Circular dichroism spectra and fluorescence emission maxima are virtually indistinguishable from pH 7 to 2, indicating secondary and tertiary structures remain the same in dimer and monomer within experimental error. The tryptophan environment as probed by acrylamide quenching data yielded very similar data at pH 2 and pH 7, implying very similar folding for monomer and dimer. Differential scanning calorimetry shows a transition at 350.3 K for dimer and at 327.0 K for monomer. Thermal unfolding and chemical unfolding induced by guanidinium chloride for dimer are both reversible and can be described by two-state models. The temperatures and the denaturant concentrations at which one-half of the protein molecules are unfolded, are protein concentration-dependent for dimer but protein concentration-independent for monomer. The free energy of unfolding at 298 K was found to be 5.23 Kcal mol-1 and 14.90 Kcal mol-1 for the monomer and dimer respectively. The value of change in excess heat capacity upon protein denaturation (ΔCp is 3.42 Kcal mol-1 K-1 for dimer. The small ΔCp for unfolding of CLA reflects a buried hydrophobic core in the folded dimeric protein. These unfolding experiments, temperature dependent circular dichroism and dynamic light scattering for the dimer at pH 7 indicate its higher stability than for the monomer at pH 2. This difference in stability of dimeric and monomeric forms highlights the contribution of inter-subunit interactions in the former.

  19. Aqueous Solutions of the Ionic Liquid 1-butyl-3-methylimidazolium Chloride Denature Proteins

    International Nuclear Information System (INIS)

    Baker, Gary A.; Heller, William T.

    2009-01-01

    As we advance our understanding, ionic liquids (ILs) are finding ever broader scope within the chemical sciences including, most recently, pharmaceutical, enzymatic, and bioanalytical applications. With examples of enzymatic activity reported in both neat ILs and in IL/water mixtures, enzymes are frequently assumed to adopt a quasi-native conformation, even if little work has been carried out to date toward characterizing the conformation, dynamics, active-site perturbation, cooperativity of unfolding transitions, free energy of stabilization, or aggregation/oligomerization state of enzymes in the presence of an IL solvent component. In this study, human serum albumin and equine heart cytochrome c were characterized in aqueous solutions of the fully water-miscible IL 1-butyl-3-methylimidazolium chloride, (bmim)Cl, by small-angle neutron and X-ray scattering. At (bmim)Cl concentrations up to 25 vol.%, these two proteins were found to largely retain their higher-order structures whereas both proteins become highly denatured at the highest IL concentration studied here (i.e., 50 vol.% (bmim)Cl). The response of these proteins to (bmim)Cl is analogous to their behavior in the widely studied denaturants guanidine hydrochloride and urea which similarly lead to random coil conformations at excessive molar concentrations. Interestingly, human serum albumin dimerizes in response to (bmim)Cl, whereas cytochrome c remains predominantly in monomeric form. These results have important implications for enzymatic studies in aqueous IL media, as they suggest a facile pathway through which biocatalytic activity can be altered in these nascent and potentially green electrolyte systems

  20. Momentum distribution functions in ensembles: the inequivalence of microcannonical and canonical ensembles in a finite ultracold system.

    Science.gov (United States)

    Wang, Pei; Xianlong, Gao; Li, Haibin

    2013-08-01

    It is demonstrated in many thermodynamic textbooks that the equivalence of the different ensembles is achieved in the thermodynamic limit. In this present work we discuss the inequivalence of microcanonical and canonical ensembles in a finite ultracold system at low energies. We calculate the microcanonical momentum distribution function (MDF) in a system of identical fermions (bosons). We find that the microcanonical MDF deviates from the canonical one, which is the Fermi-Dirac (Bose-Einstein) function, in a finite system at low energies where the single-particle density of states and its inverse are finite.

  1. Cluster Ensemble-Based Image Segmentation

    Directory of Open Access Journals (Sweden)

    Xiaoru Wang

    2013-07-01

    Full Text Available Image segmentation is the foundation of computer vision applications. In this paper, we propose a new cluster ensemble-based image segmentation algorithm, which overcomes several problems of traditional methods. We make two main contributions in this paper. First, we introduce the cluster ensemble concept to fuse the segmentation results from different types of visual features effectively, which can deliver a better final result and achieve a much more stable performance for broad categories of images. Second, we exploit the PageRank idea from Internet applications and apply it to the image segmentation task. This can improve the final segmentation results by combining the spatial information of the image and the semantic similarity of regions. Our experiments on four public image databases validate the superiority of our algorithm over conventional single type of feature or multiple types of features-based algorithms, since our algorithm can fuse multiple types of features effectively for better segmentation results. Moreover, our method is also proved to be very competitive in comparison with other state-of-the-art segmentation algorithms.

  2. Deterministic Mean-Field Ensemble Kalman Filtering

    KAUST Repository

    Law, Kody

    2016-05-03

    The proof of convergence of the standard ensemble Kalman filter (EnKF) from Le Gland, Monbet, and Tran [Large sample asymptotics for the ensemble Kalman filter, in The Oxford Handbook of Nonlinear Filtering, Oxford University Press, Oxford, UK, 2011, pp. 598--631] is extended to non-Gaussian state-space models. A density-based deterministic approximation of the mean-field limit EnKF (DMFEnKF) is proposed, consisting of a PDE solver and a quadrature rule. Given a certain minimal order of convergence k between the two, this extends to the deterministic filter approximation, which is therefore asymptotically superior to standard EnKF for dimension d<2k. The fidelity of approximation of the true distribution is also established using an extension of the total variation metric to random measures. This is limited by a Gaussian bias term arising from nonlinearity/non-Gaussianity of the model, which arises in both deterministic and standard EnKF. Numerical results support and extend the theory.

  3. Performance Analysis of Local Ensemble Kalman Filter

    Science.gov (United States)

    Tong, Xin T.

    2018-03-01

    Ensemble Kalman filter (EnKF) is an important data assimilation method for high-dimensional geophysical systems. Efficient implementation of EnKF in practice often involves the localization technique, which updates each component using only information within a local radius. This paper rigorously analyzes the local EnKF (LEnKF) for linear systems and shows that the filter error can be dominated by the ensemble covariance, as long as (1) the sample size exceeds the logarithmic of state dimension and a constant that depends only on the local radius; (2) the forecast covariance matrix admits a stable localized structure. In particular, this indicates that with small system and observation noises, the filter error will be accurate in long time even if the initialization is not. The analysis also reveals an intrinsic inconsistency caused by the localization technique, and a stable localized structure is necessary to control this inconsistency. While this structure is usually taken for granted for the operation of LEnKF, it can also be rigorously proved for linear systems with sparse local observations and weak local interactions. These theoretical results are also validated by numerical implementation of LEnKF on a simple stochastic turbulence in two dynamical regimes.

  4. Deterministic Mean-Field Ensemble Kalman Filtering

    KAUST Repository

    Law, Kody; Tembine, Hamidou; Tempone, Raul

    2016-01-01

    The proof of convergence of the standard ensemble Kalman filter (EnKF) from Le Gland, Monbet, and Tran [Large sample asymptotics for the ensemble Kalman filter, in The Oxford Handbook of Nonlinear Filtering, Oxford University Press, Oxford, UK, 2011, pp. 598--631] is extended to non-Gaussian state-space models. A density-based deterministic approximation of the mean-field limit EnKF (DMFEnKF) is proposed, consisting of a PDE solver and a quadrature rule. Given a certain minimal order of convergence k between the two, this extends to the deterministic filter approximation, which is therefore asymptotically superior to standard EnKF for dimension d<2k. The fidelity of approximation of the true distribution is also established using an extension of the total variation metric to random measures. This is limited by a Gaussian bias term arising from nonlinearity/non-Gaussianity of the model, which arises in both deterministic and standard EnKF. Numerical results support and extend the theory.

  5. Nonequilibrium statistical mechanics ensemble method

    CERN Document Server

    Eu, Byung Chan

    1998-01-01

    In this monograph, nonequilibrium statistical mechanics is developed by means of ensemble methods on the basis of the Boltzmann equation, the generic Boltzmann equations for classical and quantum dilute gases, and a generalised Boltzmann equation for dense simple fluids The theories are developed in forms parallel with the equilibrium Gibbs ensemble theory in a way fully consistent with the laws of thermodynamics The generalised hydrodynamics equations are the integral part of the theory and describe the evolution of macroscopic processes in accordance with the laws of thermodynamics of systems far removed from equilibrium Audience This book will be of interest to researchers in the fields of statistical mechanics, condensed matter physics, gas dynamics, fluid dynamics, rheology, irreversible thermodynamics and nonequilibrium phenomena

  6. Statistical Analysis of Protein Ensembles

    Science.gov (United States)

    Máté, Gabriell; Heermann, Dieter

    2014-04-01

    As 3D protein-configuration data is piling up, there is an ever-increasing need for well-defined, mathematically rigorous analysis approaches, especially that the vast majority of the currently available methods rely heavily on heuristics. We propose an analysis framework which stems from topology, the field of mathematics which studies properties preserved under continuous deformations. First, we calculate a barcode representation of the molecules employing computational topology algorithms. Bars in this barcode represent different topological features. Molecules are compared through their barcodes by statistically determining the difference in the set of their topological features. As a proof-of-principle application, we analyze a dataset compiled of ensembles of different proteins, obtained from the Ensemble Protein Database. We demonstrate that our approach correctly detects the different protein groupings.

  7. Benchmarking Commercial Conformer Ensemble Generators.

    Science.gov (United States)

    Friedrich, Nils-Ole; de Bruyn Kops, Christina; Flachsenberg, Florian; Sommer, Kai; Rarey, Matthias; Kirchmair, Johannes

    2017-11-27

    We assess and compare the performance of eight commercial conformer ensemble generators (ConfGen, ConfGenX, cxcalc, iCon, MOE LowModeMD, MOE Stochastic, MOE Conformation Import, and OMEGA) and one leading free algorithm, the distance geometry algorithm implemented in RDKit. The comparative study is based on a new version of the Platinum Diverse Dataset, a high-quality benchmarking dataset of 2859 protein-bound ligand conformations extracted from the PDB. Differences in the performance of commercial algorithms are much smaller than those observed for free algorithms in our previous study (J. Chem. Inf. 2017, 57, 529-539). For commercial algorithms, the median minimum root-mean-square deviations measured between protein-bound ligand conformations and ensembles of a maximum of 250 conformers are between 0.46 and 0.61 Å. Commercial conformer ensemble generators are characterized by their high robustness, with at least 99% of all input molecules successfully processed and few or even no substantial geometrical errors detectable in their output conformations. The RDKit distance geometry algorithm (with minimization enabled) appears to be a good free alternative since its performance is comparable to that of the midranked commercial algorithms. Based on a statistical analysis, we elaborate on which algorithms to use and how to parametrize them for best performance in different application scenarios.

  8. Renaturation of the androgen receptor after denaturation in SDS

    International Nuclear Information System (INIS)

    Johnson, M.P.; Young, C.Y.F.; Rowley, D.R.; Tindall, D.J.

    1986-01-01

    Renaturation of the steroid binding activity of receptor proteins is a potentially useful tool for their purification and analysis. Cytosol was prepared from rat Dunning prostate tumor in buffer containing molybdate and then denatured by addition of SDS buffer and heating. Aliquots were precipitated in cold acetone and the resulting pellets were washed and solubilized with a small volume of solution containing a chaotropic agent such as 6M guanidine, 8M urea, or 5M sodium iodide. After a 20-minute incubation, samples were diluted 20-fold with buffer containing 4nM [ 3 H]dihydrotestosterone with or without excess unlabeled dihydrotestosterone. Diluted samples were incubated at 0 0 C for varying periods of time prior to assay of bound radioactivity using hydroxylapatite. A time-course of renaturation after exposure to guanidine showed a steady increase of specific binding activity during the first 7 hrs post-dilution that remained stable up to 22 hrs. Experiments with guanidine consistently demonstrated that 25-50% of binding activity was recoverable. Preliminary results using urea or sodium iodide were similar. Efforts to optimize recovery and to characterize the renatured androgen receptor are in progress

  9. Thermally responsive silicon nanowire arrays for native/denatured-protein separation

    International Nuclear Information System (INIS)

    Wang Hongwei; Wang Yanwei; Yuan Lin; Wang Lei; Yang Weikang; Wu Zhaoqiang; Li Dan; Chen Hong

    2013-01-01

    We present our findings of the selective adsorption of native and denatured proteins onto thermally responsive, native-protein resistant poly(N-isopropylacrylamide) (PNIPAAm) decorated silicon nanowire arrays (SiNWAs). The PNIPAAm–SiNWAs surface, which shows very low levels of native-protein adsorption, favors the adsorption of denatured proteins. The amount of denatured-protein adsorption is higher at temperatures above the lower critical solution temperature (LCST) of PNIPAAm. Temperature cycling surrounding the LCST, which ensures against thermal denaturation of native proteins, further increases the amount of denatured-protein adsorption. Moreover, the PNIPAAm–SiNWAs surface is able to selectively adsorb denatured protein even from mixtures of different protein species; meanwhile, the amount of native proteins in solution is kept nearly at its original level. It is believed that these results will not only enrich current understanding of protein interactions with PNIPAAm-modified SiNWAs surfaces, but may also stimulate applications of PNIPAAm–SiNWAs surfaces for native/denatured protein separation. (paper)

  10. 27 CFR 19.41 - Claims on spirits, denatured spirits, articles, or wines lost or destroyed in bond.

    Science.gov (United States)

    2010-04-01

    ..., denatured spirits, articles, or wines lost or destroyed in bond. 19.41 Section 19.41 Alcohol, Tobacco... DISTILLED SPIRITS PLANTS Taxes Claims § 19.41 Claims on spirits, denatured spirits, articles, or wines lost..., relating to the destruction or loss of spirits, denatured spirits, articles, or wines in bond, shall be...

  11. Efficient Kernel-Based Ensemble Gaussian Mixture Filtering

    KAUST Repository

    Liu, Bo

    2015-11-11

    We consider the Bayesian filtering problem for data assimilation following the kernel-based ensemble Gaussian-mixture filtering (EnGMF) approach introduced by Anderson and Anderson (1999). In this approach, the posterior distribution of the system state is propagated with the model using the ensemble Monte Carlo method, providing a forecast ensemble that is then used to construct a prior Gaussian-mixture (GM) based on the kernel density estimator. This results in two update steps: a Kalman filter (KF)-like update of the ensemble members and a particle filter (PF)-like update of the weights, followed by a resampling step to start a new forecast cycle. After formulating EnGMF for any observational operator, we analyze the influence of the bandwidth parameter of the kernel function on the covariance of the posterior distribution. We then focus on two aspects: i) the efficient implementation of EnGMF with (relatively) small ensembles, where we propose a new deterministic resampling strategy preserving the first two moments of the posterior GM to limit the sampling error; and ii) the analysis of the effect of the bandwidth parameter on contributions of KF and PF updates and on the weights variance. Numerical results using the Lorenz-96 model are presented to assess the behavior of EnGMF with deterministic resampling, study its sensitivity to different parameters and settings, and evaluate its performance against ensemble KFs. The proposed EnGMF approach with deterministic resampling suggests improved estimates in all tested scenarios, and is shown to require less localization and to be less sensitive to the choice of filtering parameters.

  12. Ensemble modeling for aromatic production in Escherichia coli.

    Directory of Open Access Journals (Sweden)

    Matthew L Rizk

    2009-09-01

    Full Text Available Ensemble Modeling (EM is a recently developed method for metabolic modeling, particularly for utilizing the effect of enzyme tuning data on the production of a specific compound to refine the model. This approach is used here to investigate the production of aromatic products in Escherichia coli. Instead of using dynamic metabolite data to fit a model, the EM approach uses phenotypic data (effects of enzyme overexpression or knockouts on the steady state production rate to screen possible models. These data are routinely generated during strain design. An ensemble of models is constructed that all reach the same steady state and are based on the same mechanistic framework at the elementary reaction level. The behavior of the models spans the kinetics allowable by thermodynamics. Then by using existing data from the literature for the overexpression of genes coding for transketolase (Tkt, transaldolase (Tal, and phosphoenolpyruvate synthase (Pps to screen the ensemble, we arrive at a set of models that properly describes the known enzyme overexpression phenotypes. This subset of models becomes more predictive as additional data are used to refine the models. The final ensemble of models demonstrates the characteristic of the cell that Tkt is the first rate controlling step, and correctly predicts that only after Tkt is overexpressed does an increase in Pps increase the production rate of aromatics. This work demonstrates that EM is able to capture the result of enzyme overexpression on aromatic producing bacteria by successfully utilizing routinely generated enzyme tuning data to guide model learning.

  13. Precision bounds for gradient magnetometry with atomic ensembles

    Science.gov (United States)

    Apellaniz, Iagoba; Urizar-Lanz, Iñigo; Zimborás, Zoltán; Hyllus, Philipp; Tóth, Géza

    2018-05-01

    We study gradient magnetometry with an ensemble of atoms with arbitrary spin. We calculate precision bounds for estimating the gradient of the magnetic field based on the quantum Fisher information. For quantum states that are invariant under homogeneous magnetic fields, we need to measure a single observable to estimate the gradient. On the other hand, for states that are sensitive to homogeneous fields, a simultaneous measurement is needed, as the homogeneous field must also be estimated. We prove that for the cases studied in this paper, such a measurement is feasible. We present a method to calculate precision bounds for gradient estimation with a chain of atoms or with two spatially separated atomic ensembles. We also consider a single atomic ensemble with an arbitrary density profile, where the atoms cannot be addressed individually, and which is a very relevant case for experiments. Our model can take into account even correlations between particle positions. While in most of the discussion we consider an ensemble of localized particles that are classical with respect to their spatial degree of freedom, we also discuss the case of gradient metrology with a single Bose-Einstein condensate.

  14. Protein denaturation and functional properties of Lenient Steam Injection heat treated whey protein concentrate

    DEFF Research Database (Denmark)

    Dickow, Jonatan Ahrens; Kaufmann, Niels; Wiking, Lars

    2012-01-01

    Whey protein concentrate (WPC) was heat treated by use of the novel heat treatment method of Lenient Steam Injection (LSI) to elucidate new functional properties in relation to heat-induced gelation of heat treated WPC. Denaturation was measured by both DSC and FPLC, and the results of the two...... methods were highly correlated. Temperatures of up to 90 °C were applicable using LSI, whereas only 68 °C could be reached by plate heat exchange before coagulation/fouling. Denaturation of whey proteins increased with increasing heat treatment temperature up to a degree of 30–35% denaturation at 90 °C...

  15. Raman spectral markers of collagen denaturation and hydration in human cortical bone tissue are affected by radiation sterilization and high cycle fatigue damage.

    Science.gov (United States)

    Flanagan, Christopher D; Unal, Mustafa; Akkus, Ozan; Rimnac, Clare M

    2017-11-01

    Thermal denaturation and monotonic mechanical damage alter the organic and water-related compartments of cortical bone. These changes can be detected using Raman spectroscopy. However, less is known regarding Raman sensitivity to detect the effects of cyclic fatigue damage and allograft sterilization doses of gamma radiation. To determine if Raman spectroscopic biomarkers of collagen denaturation and hydration are sensitive to the effects of (a) high cycle fatigue damage and (b) 25kGy irradiation. Unirradiated and gamma-radiation sterilized human cortical bone specimens previously tested in vitro under high-cycle (> 100,000 cycles) fatigue conditions at 15MPa, 25MPa, 35MPa, 45MPa, and 55MPa cyclic stress levels were studied. Cortical bone Raman spectral profiles from wavenumber ranges of 800-1750cm -1 and 2700-3800cm -1 were obtained and compared from: a) non-fatigue vs fatigue fracture sites and b) radiated vs. unirradiated states. Raman biomarker ratios 1670/1640 and 3220/2949, which reflect collagen denaturation and organic matrix (mainly collagen)-bound water, respectively, were assessed. One- and two-way ANOVA analyses were utilized to identify differences between groups along with interaction effects between cyclic fatigue and radiation-induced damage. Cyclic fatigue damage resulted in increases in collagen denaturation (1670/1640: 1.517 ± 0.043 vs 1.579 ± 0.021, p Raman spectroscopy can detect the effects of cyclic fatigue damage and 25kGy irradiation via increases in organic matrix (mainly collagen)-bound water. A Raman measure of collagen denaturation was sensitive to cyclic fatigue damage but not 25kGy irradiation. Collagen denaturation was correlated with organic matrix-bound water, suggesting that denaturation of collagen to gelatinous form may expose more binding sites to water by unwinding the triple alpha chains. This research may eventually be useful to help identify allograft quality and more appropriately match donors to recipients. Copyright

  16. Modelling machine ensembles with discrete event dynamical system theory

    Science.gov (United States)

    Hunter, Dan

    1990-01-01

    Discrete Event Dynamical System (DEDS) theory can be utilized as a control strategy for future complex machine ensembles that will be required for in-space construction. The control strategy involves orchestrating a set of interactive submachines to perform a set of tasks for a given set of constraints such as minimum time, minimum energy, or maximum machine utilization. Machine ensembles can be hierarchically modeled as a global model that combines the operations of the individual submachines. These submachines are represented in the global model as local models. Local models, from the perspective of DEDS theory , are described by the following: a set of system and transition states, an event alphabet that portrays actions that takes a submachine from one state to another, an initial system state, a partial function that maps the current state and event alphabet to the next state, and the time required for the event to occur. Each submachine in the machine ensemble is presented by a unique local model. The global model combines the local models such that the local models can operate in parallel under the additional logistic and physical constraints due to submachine interactions. The global model is constructed from the states, events, event functions, and timing requirements of the local models. Supervisory control can be implemented in the global model by various methods such as task scheduling (open-loop control) or implementing a feedback DEDS controller (closed-loop control).

  17. Dynamical predictive power of the generalized Gibbs ensemble revealed in a second quench.

    Science.gov (United States)

    Zhang, J M; Cui, F C; Hu, Jiangping

    2012-04-01

    We show that a quenched and relaxed completely integrable system is hardly distinguishable from the corresponding generalized Gibbs ensemble in a dynamical sense. To be specific, the response of the quenched and relaxed system to a second quench can be accurately reproduced by using the generalized Gibbs ensemble as a substitute. Remarkably, as demonstrated with the transverse Ising model and the hard-core bosons in one dimension, not only the steady values but even the transient, relaxation dynamics of the physical variables can be accurately reproduced by using the generalized Gibbs ensemble as a pseudoinitial state. This result is an important complement to the previously established result that a quenched and relaxed system is hardly distinguishable from the generalized Gibbs ensemble in a static sense. The relevance of the generalized Gibbs ensemble in the nonequilibrium dynamics of completely integrable systems is then greatly strengthened.

  18. Global Optimization Ensemble Model for Classification Methods

    Science.gov (United States)

    Anwar, Hina; Qamar, Usman; Muzaffar Qureshi, Abdul Wahab

    2014-01-01

    Supervised learning is the process of data mining for deducing rules from training datasets. A broad array of supervised learning algorithms exists, every one of them with its own advantages and drawbacks. There are some basic issues that affect the accuracy of classifier while solving a supervised learning problem, like bias-variance tradeoff, dimensionality of input space, and noise in the input data space. All these problems affect the accuracy of classifier and are the reason that there is no global optimal method for classification. There is not any generalized improvement method that can increase the accuracy of any classifier while addressing all the problems stated above. This paper proposes a global optimization ensemble model for classification methods (GMC) that can improve the overall accuracy for supervised learning problems. The experimental results on various public datasets showed that the proposed model improved the accuracy of the classification models from 1% to 30% depending upon the algorithm complexity. PMID:24883382

  19. Global Optimization Ensemble Model for Classification Methods

    Directory of Open Access Journals (Sweden)

    Hina Anwar

    2014-01-01

    Full Text Available Supervised learning is the process of data mining for deducing rules from training datasets. A broad array of supervised learning algorithms exists, every one of them with its own advantages and drawbacks. There are some basic issues that affect the accuracy of classifier while solving a supervised learning problem, like bias-variance tradeoff, dimensionality of input space, and noise in the input data space. All these problems affect the accuracy of classifier and are the reason that there is no global optimal method for classification. There is not any generalized improvement method that can increase the accuracy of any classifier while addressing all the problems stated above. This paper proposes a global optimization ensemble model for classification methods (GMC that can improve the overall accuracy for supervised learning problems. The experimental results on various public datasets showed that the proposed model improved the accuracy of the classification models from 1% to 30% depending upon the algorithm complexity.

  20. Data assimilation the ensemble Kalman filter

    CERN Document Server

    Evensen, Geir

    2007-01-01

    Data Assimilation comprehensively covers data assimilation and inverse methods, including both traditional state estimation and parameter estimation. This text and reference focuses on various popular data assimilation methods, such as weak and strong constraint variational methods and ensemble filters and smoothers. It is demonstrated how the different methods can be derived from a common theoretical basis, as well as how they differ and/or are related to each other, and which properties characterize them, using several examples. Rather than emphasize a particular discipline such as oceanography or meteorology, it presents the mathematical framework and derivations in a way which is common for any discipline where dynamics is merged with measurements. The mathematics level is modest, although it requires knowledge of basic spatial statistics, Bayesian statistics, and calculus of variations. Readers will also appreciate the introduction to the mathematical methods used and detailed derivations, which should b...

  1. Reproducing multi-model ensemble average with Ensemble-averaged Reconstructed Forcings (ERF) in regional climate modeling

    Science.gov (United States)

    Erfanian, A.; Fomenko, L.; Wang, G.

    2016-12-01

    Multi-model ensemble (MME) average is considered the most reliable for simulating both present-day and future climates. It has been a primary reference for making conclusions in major coordinated studies i.e. IPCC Assessment Reports and CORDEX. The biases of individual models cancel out each other in MME average, enabling the ensemble mean to outperform individual members in simulating the mean climate. This enhancement however comes with tremendous computational cost, which is especially inhibiting for regional climate modeling as model uncertainties can originate from both RCMs and the driving GCMs. Here we propose the Ensemble-based Reconstructed Forcings (ERF) approach to regional climate modeling that achieves a similar level of bias reduction at a fraction of cost compared with the conventional MME approach. The new method constructs a single set of initial and boundary conditions (IBCs) by averaging the IBCs of multiple GCMs, and drives the RCM with this ensemble average of IBCs to conduct a single run. Using a regional climate model (RegCM4.3.4-CLM4.5), we tested the method over West Africa for multiple combination of (up to six) GCMs. Our results indicate that the performance of the ERF method is comparable to that of the MME average in simulating the mean climate. The bias reduction seen in ERF simulations is achieved by using more realistic IBCs in solving the system of equations underlying the RCM physics and dynamics. This endows the new method with a theoretical advantage in addition to reducing computational cost. The ERF output is an unaltered solution of the RCM as opposed to a climate state that might not be physically plausible due to the averaging of multiple solutions with the conventional MME approach. The ERF approach should be considered for use in major international efforts such as CORDEX. Key words: Multi-model ensemble, ensemble analysis, ERF, regional climate modeling

  2. The Reduced Rank of Ensemble Kalman Filter to Estimate the Temperature of Non Isothermal Continue Stirred Tank Reactor

    OpenAIRE

    Erna Apriliani; Dieky Adzkiya; Arief Baihaqi

    2011-01-01

    Kalman filter is an algorithm to estimate the state variable of dynamical stochastic system. The square root ensemble Kalman filter is an modification of Kalman filter. The square root ensemble Kalman filter is proposed to keep the computational stability and reduce the computational time. In this paper we study the efficiency of the reduced rank ensemble Kalman filter. We apply this algorithm to the non isothermal continue stirred tank reactor problem. We decompose the covariance of the ense...

  3. Skill of Global Raw and Postprocessed Ensemble Predictions of Rainfall over Northern Tropical Africa

    Science.gov (United States)

    Vogel, Peter; Knippertz, Peter; Fink, Andreas H.; Schlueter, Andreas; Gneiting, Tilmann

    2018-04-01

    Accumulated precipitation forecasts are of high socioeconomic importance for agriculturally dominated societies in northern tropical Africa. In this study, we analyze the performance of nine operational global ensemble prediction systems (EPSs) relative to climatology-based forecasts for 1 to 5-day accumulated precipitation based on the monsoon seasons 2007-2014 for three regions within northern tropical Africa. To assess the full potential of raw ensemble forecasts across spatial scales, we apply state-of-the-art statistical postprocessing methods in form of Bayesian Model Averaging (BMA) and Ensemble Model Output Statistics (EMOS), and verify against station and spatially aggregated, satellite-based gridded observations. Raw ensemble forecasts are uncalibrated, unreliable, and underperform relative to climatology, independently of region, accumulation time, monsoon season, and ensemble. Differences between raw ensemble and climatological forecasts are large, and partly stem from poor prediction for low precipitation amounts. BMA and EMOS postprocessed forecasts are calibrated, reliable, and strongly improve on the raw ensembles, but - somewhat disappointingly - typically do not outperform climatology. Most EPSs exhibit slight improvements over the period 2007-2014, but overall have little added value compared to climatology. We suspect that the parametrization of convection is a potential cause for the sobering lack of ensemble forecast skill in a region dominated by mesoscale convective systems.

  4. Ocean Predictability and Uncertainty Forecasts Using Local Ensemble Transfer Kalman Filter (LETKF)

    Science.gov (United States)

    Wei, M.; Hogan, P. J.; Rowley, C. D.; Smedstad, O. M.; Wallcraft, A. J.; Penny, S. G.

    2017-12-01

    Ocean predictability and uncertainty are studied with an ensemble system that has been developed based on the US Navy's operational HYCOM using the Local Ensemble Transfer Kalman Filter (LETKF) technology. One of the advantages of this method is that the best possible initial analysis states for the HYCOM forecasts are provided by the LETKF which assimilates operational observations using ensemble method. The background covariance during this assimilation process is implicitly supplied with the ensemble avoiding the difficult task of developing tangent linear and adjoint models out of HYCOM with the complicated hybrid isopycnal vertical coordinate for 4D-VAR. The flow-dependent background covariance from the ensemble will be an indispensable part in the next generation hybrid 4D-Var/ensemble data assimilation system. The predictability and uncertainty for the ocean forecasts are studied initially for the Gulf of Mexico. The results are compared with another ensemble system using Ensemble Transfer (ET) method which has been used in the Navy's operational center. The advantages and disadvantages are discussed.

  5. Measuring social interaction in music ensembles.

    Science.gov (United States)

    Volpe, Gualtiero; D'Ausilio, Alessandro; Badino, Leonardo; Camurri, Antonio; Fadiga, Luciano

    2016-05-05

    Music ensembles are an ideal test-bed for quantitative analysis of social interaction. Music is an inherently social activity, and music ensembles offer a broad variety of scenarios which are particularly suitable for investigation. Small ensembles, such as string quartets, are deemed a significant example of self-managed teams, where all musicians contribute equally to a task. In bigger ensembles, such as orchestras, the relationship between a leader (the conductor) and a group of followers (the musicians) clearly emerges. This paper presents an overview of recent research on social interaction in music ensembles with a particular focus on (i) studies from cognitive neuroscience; and (ii) studies adopting a computational approach for carrying out automatic quantitative analysis of ensemble music performances. © 2016 The Author(s).

  6. Reliability of multi-model and structurally different single-model ensembles

    Energy Technology Data Exchange (ETDEWEB)

    Yokohata, Tokuta [National Institute for Environmental Studies, Center for Global Environmental Research, Tsukuba, Ibaraki (Japan); Annan, James D.; Hargreaves, Julia C. [Japan Agency for Marine-Earth Science and Technology, Research Institute for Global Change, Yokohama, Kanagawa (Japan); Collins, Matthew [University of Exeter, College of Engineering, Mathematics and Physical Sciences, Exeter (United Kingdom); Jackson, Charles S.; Tobis, Michael [The University of Texas at Austin, Institute of Geophysics, 10100 Burnet Rd., ROC-196, Mail Code R2200, Austin, TX (United States); Webb, Mark J. [Met Office Hadley Centre, Exeter (United Kingdom)

    2012-08-15

    The performance of several state-of-the-art climate model ensembles, including two multi-model ensembles (MMEs) and four structurally different (perturbed parameter) single model ensembles (SMEs), are investigated for the first time using the rank histogram approach. In this method, the reliability of a model ensemble is evaluated from the point of view of whether the observations can be regarded as being sampled from the ensemble. Our analysis reveals that, in the MMEs, the climate variables we investigated are broadly reliable on the global scale, with a tendency towards overdispersion. On the other hand, in the SMEs, the reliability differs depending on the ensemble and variable field considered. In general, the mean state and historical trend of surface air temperature, and mean state of precipitation are reliable in the SMEs. However, variables such as sea level pressure or top-of-atmosphere clear-sky shortwave radiation do not cover a sufficiently wide range in some. It is not possible to assess whether this is a fundamental feature of SMEs generated with particular model, or a consequence of the algorithm used to select and perturb the values of the parameters. As under-dispersion is a potentially more serious issue when using ensembles to make projections, we recommend the application of rank histograms to assess reliability when designing and running perturbed physics SMEs. (orig.)

  7. Encoding qubits into oscillators with atomic ensembles and squeezed light

    Science.gov (United States)

    Motes, Keith R.; Baragiola, Ben Q.; Gilchrist, Alexei; Menicucci, Nicolas C.

    2017-05-01

    The Gottesman-Kitaev-Preskill (GKP) encoding of a qubit within an oscillator provides a number of advantages when used in a fault-tolerant architecture for quantum computing, most notably that Gaussian operations suffice to implement all single- and two-qubit Clifford gates. The main drawback of the encoding is that the logical states themselves are challenging to produce. Here we present a method for generating optical GKP-encoded qubits by coupling an atomic ensemble to a squeezed state of light. Particular outcomes of a subsequent spin measurement of the ensemble herald successful generation of the resource state in the optical mode. We analyze the method in terms of the resources required (total spin and amount of squeezing) and the probability of success. We propose a physical implementation using a Faraday-based quantum nondemolition interaction.

  8. Wind Power Prediction using Ensembles

    DEFF Research Database (Denmark)

    Giebel, Gregor; Badger, Jake; Landberg, Lars

    2005-01-01

    offshore wind farm and the whole Jutland/Funen area. The utilities used these forecasts for maintenance planning, fuel consumption estimates and over-the-weekend trading on the Leipzig power exchange. Othernotable scientific results include the better accuracy of forecasts made up from a simple...... superposition of two NWP provider (in our case, DMI and DWD), an investigation of the merits of a parameterisation of the turbulent kinetic energy within thedelivered wind speed forecasts, and the finding that a “naïve” downscaling of each of the coarse ECMWF ensemble members with higher resolution HIRLAM did...

  9. The quaternary structure of the recombinant bovine odorant-binding protein is modulated by chemical denaturants.

    Directory of Open Access Journals (Sweden)

    Olga V Stepanenko

    Full Text Available A large group of odorant-binding proteins (OBPs has attracted great scientific interest as promising building blocks in constructing optical biosensors for dangerous substances, such as toxic and explosive molecules. Native tissue-extracted bovine OBP (bOBP has a unique dimer folding pattern that involves crossing the α-helical domain in each monomer over the other monomer's β-barrel. In contrast, recombinant bOBP maintaining the high level of stability inherent to native tissue bOBP is produced in a stable native-like state with a decreased tendency for dimerization and is a mixture of monomers and dimers in a buffered solution. This work is focused on the study of the quaternary structure and the folding-unfolding processes of the recombinant bOBP in the absence and in the presence of guanidine hydrochloride (GdnHCl. Our results show that the recombinant bOBP native dimer is only formed at elevated GdnHCl concentrations (1.5 M. This process requires re-organizing the protein structure by progressing through the formation of an intermediate state. The bOBP dimerization process appears to be irreversible and it occurs before the protein unfolds. Though the observed structural changes for recombinant bOBP at pre-denaturing GdnHCl concentrations show a local character and the overall protein structure is maintained, such changes should be considered where the protein is used as a sensitive element in a biosensor system.

  10. How Chain Length and Charge Affect Surfactant Denaturation of Acyl Coenzyme A Binding Protein (ACBP)

    DEFF Research Database (Denmark)

    Andersen, Kell Kleiner; Otzen, Daniel

    2009-01-01

    maltoside (DDM). The aim has been to determine how surfactant chain length and micellar charge affect the denaturation mechanism. ACBP denatures in two steps irrespective of surfactant chain length, but with increasing chain length, the potency of the denaturant rises more rapidly than the critical micelle......Using intrinsic tryptophan fluorescence, equilibria and kinetics of unfolding of acyl coenzyme A binding protein (ACBP) have been investigated in sodium alkyl sulfate surfactants of different chain length (8-16 carbon atoms) and with different proportions of the nonionic surfactant dodecyl...... constants increases linearly with denaturant concentration below the cmc but declines at higher concentrations. Both shortening chain length and decreasing micellar charge reduce the overall kinetics of unfolding and makes the dependence of unfolding rate constants on surfactant concentration more complex...

  11. On the Use of Potential Denaturing Agents for Ethanol in Direct Ethanol Fuel Cells

    Directory of Open Access Journals (Sweden)

    Domnik Bayer

    2011-01-01

    Full Text Available Acidic or alkaline direct ethanol fuel cells (DEFCs can be a sustainable alternative for power generation if they are fuelled with bio-ethanol. However, in order to keep the fuel cheap, ethanol has to be exempted from tax on spirits by denaturing. In this investigation the potential denaturing agents fusel oil, tert-butyl ethyl ether, and Bitrex were tested with regard to their compatibility with fuel cells. Experiments were carried out both in sulphuric acid and potassium hydroxide solution. Beside, basic electrochemical tests, differential electrochemical mass spectrometry (DEMS and fuel cell tests were conducted. It was found that fusel oil is not suitable as denaturing agent for DEFC. However, tert-butyl ethyl ether does not seem to hinder the ethanol conversion as much. Finally, a mixture of tert-butyl ethyl ether and Bitrex can be proposed as promising candidate as denaturing agent for use in acidic and alkaline DEFC.

  12. EnsembleGASVR: A novel ensemble method for classifying missense single nucleotide polymorphisms

    KAUST Repository

    Rapakoulia, Trisevgeni; Theofilatos, Konstantinos A.; Kleftogiannis, Dimitrios A.; Likothanasis, Spiridon D.; Tsakalidis, Athanasios K.; Mavroudi, Seferina P.

    2014-01-01

    do not support their predictions with confidence scores. Results: To overcome these limitations, a novel ensemble computational methodology is proposed. EnsembleGASVR facilitates a twostep algorithm, which in its first step applies a novel

  13. Multi-Model Ensemble Wake Vortex Prediction

    Science.gov (United States)

    Koerner, Stephan; Holzaepfel, Frank; Ahmad, Nash'at N.

    2015-01-01

    Several multi-model ensemble methods are investigated for predicting wake vortex transport and decay. This study is a joint effort between National Aeronautics and Space Administration and Deutsches Zentrum fuer Luft- und Raumfahrt to develop a multi-model ensemble capability using their wake models. An overview of different multi-model ensemble methods and their feasibility for wake applications is presented. The methods include Reliability Ensemble Averaging, Bayesian Model Averaging, and Monte Carlo Simulations. The methodologies are evaluated using data from wake vortex field experiments.

  14. Urban runoff forecasting with ensemble weather predictions

    DEFF Research Database (Denmark)

    Pedersen, Jonas Wied; Courdent, Vianney Augustin Thomas; Vezzaro, Luca

    This research shows how ensemble weather forecasts can be used to generate urban runoff forecasts up to 53 hours into the future. The results highlight systematic differences between ensemble members that needs to be accounted for when these forecasts are used in practice.......This research shows how ensemble weather forecasts can be used to generate urban runoff forecasts up to 53 hours into the future. The results highlight systematic differences between ensemble members that needs to be accounted for when these forecasts are used in practice....

  15. Bidirectional Modulation of Intrinsic Excitability in Rat Prelimbic Cortex Neuronal Ensembles and Non-Ensembles after Operant Learning.

    Science.gov (United States)

    Whitaker, Leslie R; Warren, Brandon L; Venniro, Marco; Harte, Tyler C; McPherson, Kylie B; Beidel, Jennifer; Bossert, Jennifer M; Shaham, Yavin; Bonci, Antonello; Hope, Bruce T

    2017-09-06

    Learned associations between environmental stimuli and rewards drive goal-directed learning and motivated behavior. These memories are thought to be encoded by alterations within specific patterns of sparsely distributed neurons called neuronal ensembles that are activated selectively by reward-predictive stimuli. Here, we use the Fos promoter to identify strongly activated neuronal ensembles in rat prelimbic cortex (PLC) and assess altered intrinsic excitability after 10 d of operant food self-administration training (1 h/d). First, we used the Daun02 inactivation procedure in male FosLacZ-transgenic rats to ablate selectively Fos-expressing PLC neurons that were active during operant food self-administration. Selective ablation of these neurons decreased food seeking. We then used male FosGFP-transgenic rats to assess selective alterations of intrinsic excitability in Fos-expressing neuronal ensembles (FosGFP + ) that were activated during food self-administration and compared these with alterations in less activated non-ensemble neurons (FosGFP - ). Using whole-cell recordings of layer V pyramidal neurons in an ex vivo brain slice preparation, we found that operant self-administration increased excitability of FosGFP + neurons and decreased excitability of FosGFP - neurons. Increased excitability of FosGFP + neurons was driven by increased steady-state input resistance. Decreased excitability of FosGFP - neurons was driven by increased contribution of small-conductance calcium-activated potassium (SK) channels. Injections of the specific SK channel antagonist apamin into PLC increased Fos expression but had no effect on food seeking. Overall, operant learning increased intrinsic excitability of PLC Fos-expressing neuronal ensembles that play a role in food seeking but decreased intrinsic excitability of Fos - non-ensembles. SIGNIFICANCE STATEMENT Prefrontal cortex activity plays a critical role in operant learning, but the underlying cellular mechanisms are

  16. The expression and proangiogenic effect of nucleolin during the recovery of heat-denatured HUVECs.

    Science.gov (United States)

    Liang, Pengfei; Jiang, Bimei; Lv, Chunliu; Huang, Xu; Sun, Li; Zhang, Pihong; Huang, Xiaoyuan

    2013-10-01

    The present study aims to examine the expression patterns and roles of nucleolin during the recovery of heat-denatured human umbilical vein endothelial cells (HUVECs). Deep partial thickness burn model in Sprague-Dawley rats and the heat denatured cell model (52°C, 35s) were used. The expression of nucleolin was measured using Western blot analysis and real-time PCR. Angiogenesis was assessed using in vitro parameters including endothelial cell proliferation, transwell migration assay, and scratched wound healing. Gene transfection and RNA interference approaches were employed to investigate the roles of nucleolin. Nucleolin mRNA and protein expression showed a time-dependent increase during the recovery of heat-denatured dermis and HUVECs. Heat-denaturation time-dependently promoted cell growth, adhesion, migration, scratched wound healing and formation of tube-like structures in HUVECs. These effects of heat denaturation on endothelial wound healing and formation of tube-like structures were prevented by knockdown of nucleolin, whereas over-expression of nucleolin increased cell growth, migration, and formation of tube-like structures in cultured HUVEC endothelial cells. In addition, we found that the expression of vascular endothelial growth factor (VEGF) increased during the recovery of heat-denatured dermis and HUVECs, and nucleolin up-regulated VEGF in HUVECs. The present study reveals that the expression of nucleolin is up-regulated, and plays a pro-angiogenic role during the recovery of heat-denatured dermis and its mechanism is probably dependent on production of VEGF. We find a novel and important pro-angiogenic role of nucleolin during the recovery of heat-denatured dermis. Copyright © 2013 Elsevier B.V. All rights reserved.

  17. On the Use of Potential Denaturing Agents for Ethanol in Direct Ethanol Fuel Cells

    OpenAIRE

    Domnik Bayer; Florina Jung; Birgit Kintzel; Martin Joos; Carsten Cremers; Dierk Martin; Jörg Bernard; Jens Tübke

    2011-01-01

    Acidic or alkaline direct ethanol fuel cells (DEFCs) can be a sustainable alternative for power generation if they are fuelled with bio-ethanol. However, in order to keep the fuel cheap, ethanol has to be exempted from tax on spirits by denaturing. In this investigation the potential denaturing agents fusel oil, tert-butyl ethyl ether, and Bitrex were tested with regard to their compatibility with fuel cells. Experiments were carried out both in sulphuric acid and potassium hydroxide solution...

  18. Detection of human DNA polymorphisms with a simplified denaturing gradient gel electrophoresis technique.

    OpenAIRE

    Noll, W W; Collins, M

    1987-01-01

    Single base pair differences between otherwise identical DNA molecules can result in altered melting behavior detectable by denaturing gradient gel electrophoresis. We have developed a simplified procedure for using denaturing gradient gel electrophoresis to detect base pair changes in genomic DNA. Genomic DNA is digested with restriction enzymes and hybridized in solution to labeled single-stranded probe DNA. The excess probe is then hybridized to complementary phage M13 template DNA, and th...

  19. A Simple Ensemble Simulation Technique for Assessment of Future Variations in Specific High-Impact Weather Events

    Science.gov (United States)

    Taniguchi, Kenji

    2018-04-01

    To investigate future variations in high-impact weather events, numerous samples are required. For the detailed assessment in a specific region, a high spatial resolution is also required. A simple ensemble simulation technique is proposed in this paper. In the proposed technique, new ensemble members were generated from one basic state vector and two perturbation vectors, which were obtained by lagged average forecasting simulations. Sensitivity experiments with different numbers of ensemble members, different simulation lengths, and different perturbation magnitudes were performed. Experimental application to a global warming study was also implemented for a typhoon event. Ensemble-mean results and ensemble spreads of total precipitation, atmospheric conditions showed similar characteristics across the sensitivity experiments. The frequencies of the maximum total and hourly precipitation also showed similar distributions. These results indicate the robustness of the proposed technique. On the other hand, considerable ensemble spread was found in each ensemble experiment. In addition, the results of the application to a global warming study showed possible variations in the future. These results indicate that the proposed technique is useful for investigating various meteorological phenomena and the impacts of global warming. The results of the ensemble simulations also enable the stochastic evaluation of differences in high-impact weather events. In addition, the impacts of a spectral nudging technique were also examined. The tracks of a typhoon were quite different between cases with and without spectral nudging; however, the ranges of the tracks among ensemble members were comparable. It indicates that spectral nudging does not necessarily suppress ensemble spread.

  20. Using synchronization in multi-model ensembles to improve prediction

    Science.gov (United States)

    Hiemstra, P.; Selten, F.

    2012-04-01

    In recent decades, many climate models have been developed to understand and predict the behavior of the Earth's climate system. Although these models are all based on the same basic physical principles, they still show different behavior. This is for example caused by the choice of how to parametrize sub-grid scale processes. One method to combine these imperfect models, is to run a multi-model ensemble. The models are given identical initial conditions and are integrated forward in time. A multi-model estimate can for example be a weighted mean of the ensemble members. We propose to go a step further, and try to obtain synchronization between the imperfect models by connecting the multi-model ensemble, and exchanging information. The combined multi-model ensemble is also known as a supermodel. The supermodel has learned from observations how to optimally exchange information between the ensemble members. In this study we focused on the density and formulation of the onnections within the supermodel. The main question was whether we could obtain syn-chronization between two climate models when connecting only a subset of their state spaces. Limiting the connected subspace has two advantages: 1) it limits the transfer of data (bytes) between the ensemble, which can be a limiting factor in large scale climate models, and 2) learning the optimal connection strategy from observations is easier. To answer the research question, we connected two identical quasi-geostrohic (QG) atmospheric models to each other, where the model have different initial conditions. The QG model is a qualitatively realistic simulation of the winter flow on the Northern hemisphere, has three layers and uses a spectral imple-mentation. We connected the models in the original spherical harmonical state space, and in linear combinations of these spherical harmonics, i.e. Empirical Orthogonal Functions (EOFs). We show that when connecting through spherical harmonics, we only need to connect 28% of

  1. Dynamics of heterogeneous oscillator ensembles in terms of collective variables

    Science.gov (United States)

    Pikovsky, Arkady; Rosenblum, Michael

    2011-04-01

    We consider general heterogeneous ensembles of phase oscillators, sine coupled to arbitrary external fields. Starting with the infinitely large ensembles, we extend the Watanabe-Strogatz theory, valid for identical oscillators, to cover the case of an arbitrary parameter distribution. The obtained equations yield the description of the ensemble dynamics in terms of collective variables and constants of motion. As a particular case of the general setup we consider hierarchically organized ensembles, consisting of a finite number of subpopulations, whereas the number of elements in a subpopulation can be both finite or infinite. Next, we link the Watanabe-Strogatz and Ott-Antonsen theories and demonstrate that the latter one corresponds to a particular choice of constants of motion. The approach is applied to the standard Kuramoto-Sakaguchi model, to its extension for the case of nonlinear coupling, and to the description of two interacting subpopulations, exhibiting a chimera state. With these examples we illustrate that, although the asymptotic dynamics can be found within the framework of the Ott-Antonsen theory, the transients depend on the constants of motion. The most dramatic effect is the dependence of the basins of attraction of different synchronous regimes on the initial configuration of phases.

  2. Stacking Ensemble Learning for Short-Term Electricity Consumption Forecasting

    Directory of Open Access Journals (Sweden)

    Federico Divina

    2018-04-01

    Full Text Available The ability to predict short-term electric energy demand would provide several benefits, both at the economic and environmental level. For example, it would allow for an efficient use of resources in order to face the actual demand, reducing the costs associated to the production as well as the emission of CO 2 . To this aim, in this paper we propose a strategy based on ensemble learning in order to tackle the short-term load forecasting problem. In particular, our approach is based on a stacking ensemble learning scheme, where the predictions produced by three base learning methods are used by a top level method in order to produce final predictions. We tested the proposed scheme on a dataset reporting the energy consumption in Spain over more than nine years. The obtained experimental results show that an approach for short-term electricity consumption forecasting based on ensemble learning can help in combining predictions produced by weaker learning methods in order to obtain superior results. In particular, the system produces a lower error with respect to the existing state-of-the art techniques used on the same dataset. More importantly, this case study has shown that using an ensemble scheme can achieve very accurate predictions, and thus that it is a suitable approach for addressing the short-term load forecasting problem.

  3. Improving wave forecasting by integrating ensemble modelling and machine learning

    Science.gov (United States)

    O'Donncha, F.; Zhang, Y.; James, S. C.

    2017-12-01

    Modern smart-grid networks use technologies to instantly relay information on supply and demand to support effective decision making. Integration of renewable-energy resources with these systems demands accurate forecasting of energy production (and demand) capacities. For wave-energy converters, this requires wave-condition forecasting to enable estimates of energy production. Current operational wave forecasting systems exhibit substantial errors with wave-height RMSEs of 40 to 60 cm being typical, which limits the reliability of energy-generation predictions thereby impeding integration with the distribution grid. In this study, we integrate physics-based models with statistical learning aggregation techniques that combine forecasts from multiple, independent models into a single "best-estimate" prediction of the true state. The Simulating Waves Nearshore physics-based model is used to compute wind- and currents-augmented waves in the Monterey Bay area. Ensembles are developed based on multiple simulations perturbing input data (wave characteristics supplied at the model boundaries and winds) to the model. A learning-aggregation technique uses past observations and past model forecasts to calculate a weight for each model. The aggregated forecasts are compared to observation data to quantify the performance of the model ensemble and aggregation techniques. The appropriately weighted ensemble model outperforms an individual ensemble member with regard to forecasting wave conditions.

  4. Realization of Deutsch-like algorithm using ensemble computing

    International Nuclear Information System (INIS)

    Wei Daxiu; Luo Jun; Sun Xianping; Zeng Xizhi

    2003-01-01

    The Deutsch-like algorithm [Phys. Rev. A. 63 (2001) 034101] distinguishes between even and odd query functions using fewer function calls than its possible classical counterpart in a two-qubit system. But the similar method cannot be applied to a multi-qubit system. We propose a new approach for solving Deutsch-like problem using ensemble computing. The proposed algorithm needs an ancillary qubit and can be easily extended to multi-qubit system with one query. Our ensemble algorithm beginning with a easily-prepared initial state has three main steps. The classifications of the functions can be obtained directly from the spectra of the ancilla qubit. We also demonstrate the new algorithm in a four-qubit molecular system using nuclear magnetic resonance (NMR). One hydrogen and three carbons are selected as the four qubits, and one of carbons is ancilla qubit. We choice two unitary transformations, corresponding to two functions (one odd function and one even function), to validate the ensemble algorithm. The results show that our experiment is successfully and our ensemble algorithm for solving the Deutsch-like problem is virtual

  5. Interim assessment of the denatured 233U fuel cycle: feasibility and nonproliferation characteristics

    International Nuclear Information System (INIS)

    Abbott, L.S.; Bartine, D.E.; Burns, T.J.

    1978-12-01

    A fuel cycle that employs 233 U denatured with 238 U and mixed with thorium fertile material is examined with respect to its proliferation-resistance characteristics and its technical and economic feasibility. The rationale for considering the denatured 233 U fuel cycle is presented, and the impact of the denatured fuel on the performance of Light-Water Reactors, Spectral-Shift-Controlled Reactors, Gas-Cooled Reactors, Heavy-Water Reactors, and Fast Breeder Reactors is discussed. The scope of the R, D and D programs to commercialize these reactors and their associated fuel cycles is also summarized and the resource requirements and economics of denatured 233 U cycles are compared to those of the conventional Pu/U cycle. In addition, several nuclear power systems that employ denatured 233 U fuel and are based on the energy center concept are evaluated. Under this concept, dispersed power reactors fueled with denatured or low-enriched uranium fuel are supported by secure energy centers in which sensitive activities of the nuclear cycle are performed. These activities include 233 U production by Pu-fueled transmuters (thermal or fast reactors) and reprocessing. A summary chapter presents the most significant conclusions from the study and recommends areas for future work

  6. Interim assessment of the denatured /sup 233/U fuel cycle: feasibility and nonproliferation characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Abbott, L.S.; Bartine, D.E.; Burns, T.J. (eds.)

    1978-12-01

    A fuel cycle that employs /sup 233/U denatured with /sup 238/U and mixed with thorium fertile material is examined with respect to its proliferation-resistance characteristics and its technical and economic feasibility. The rationale for considering the denatured /sup 233/U fuel cycle is presented, and the impact of the denatured fuel on the performance of Light-Water Reactors, Spectral-Shift-Controlled Reactors, Gas-Cooled Reactors, Heavy-Water Reactors, and Fast Breeder Reactors is discussed. The scope of the R, D and D programs to commercialize these reactors and their associated fuel cycles is also summarized and the resource requirements and economics of denatured /sup 233/U cycles are compared to those of the conventional Pu/U cycle. In addition, several nuclear power systems that employ denatured /sup 233/U fuel and are based on the energy center concept are evaluated. Under this concept, dispersed power reactors fueled with denatured or low-enriched uranium fuel are supported by secure energy centers in which sensitive activities of the nuclear cycle are performed. These activities include /sup 233/U production by Pu-fueled transmuters (thermal or fast reactors) and reprocessing. A summary chapter presents the most significant conclusions from the study and recommends areas for future work.

  7. Mutation of charged residues to neutral ones accelerates urea denaturation of HP-35.

    Science.gov (United States)

    Wei, Haiyan; Yang, Lijiang; Gao, Yi Qin

    2010-09-16

    Following the studies of urea denaturation of β-hairpins using molecular dynamics, in this paper, molecular dynamics simulations of two peptides, a 35 residue three helix bundle villin headpiece protein HP-35 and its doubly norleucine-substituent mutant (Lys24Nle/Lys29Nle) HP-35 NleNle, were undertaken in urea solutions to understand the molecular mechanism of urea denaturation of α-helices. The mutant HP-35 NleNle was found to denature more easily than the wild type. During the expansion of the small hydrophobic core, water penetration occurs first, followed by that of urea molecules. It was also found that the initial hydration of the peptide backbone is achieved through water hydrogen bonding with the backbone CO groups during the denaturation of both polypeptides. The mutation of the two charged lysine residues to apolar norleucine enhances the accumulation of urea near the hydrophobic core and facilitates the denaturation process. Urea also interacts directly with the peptide backbone as well as side chains, thereby stabilizing nonnative conformations. The mechanism revealed here is consistent with the previous study on secondary structure of β-hairpin polypeptide, GB1, PEPTIDE 1, and TRPZIP4, suggesting that there is a general mechanism in the denaturation of protein backbone hydrogen bonds by urea.

  8. Joys of Community Ensemble Playing: The Case of the Happy Roll Elastic Ensemble in Taiwan

    Science.gov (United States)

    Hsieh, Yuan-Mei; Kao, Kai-Chi

    2012-01-01

    The Happy Roll Elastic Ensemble (HREE) is a community music ensemble supported by Tainan Culture Centre in Taiwan. With enjoyment and friendship as its primary goals, it aims to facilitate the joys of ensemble playing and the spirit of social networking. This article highlights the key aspects of HREE's development in its first two years…

  9. New type of chimera and mutual synchronization of spatiotemporal structures in two coupled ensembles of nonlocally interacting chaotic maps

    Science.gov (United States)

    Bukh, Andrei; Rybalova, Elena; Semenova, Nadezhda; Strelkova, Galina; Anishchenko, Vadim

    2017-11-01

    We study numerically the dynamics of a network made of two coupled one-dimensional ensembles of discrete-time systems. The first ensemble is represented by a ring of nonlocally coupled Henon maps and the second one by a ring of nonlocally coupled Lozi maps. We find that the network of coupled ensembles can realize all the spatio-temporal structures which are observed both in the Henon map ensemble and in the Lozi map ensemble while uncoupled. Moreover, we reveal a new type of spatiotemporal structure, a solitary state chimera, in the considered network. We also establish and describe the effect of mutual synchronization of various complex spatiotemporal patterns in the system of two coupled ensembles of Henon and Lozi maps.

  10. Control of inhomogeneous atomic ensembles of hyperfine qudits

    DEFF Research Database (Denmark)

    Mischuck, Brian Edward; Merkel, Seth T.; Deutsch, Ivan H.

    2012-01-01

    We study the ability to control d-dimensional quantum systems (qudits) encoded in the hyperfine spin of alkali-metal atoms through the application of radio- and microwave-frequency magnetic fields in the presence of inhomogeneities in amplitude and detuning. Such a capability is essential...... to the design of robust pulses that mitigate the effects of experimental uncertainty and also for application to tomographic addressing of particular members of an extended ensemble. We study the problem of preparing an arbitrary state in the Hilbert space from an initial fiducial state. We prove...... that inhomogeneous control of qudit ensembles is possible based on a semianalytic protocol that synthesizes the target through a sequence of alternating rf and microwave-driven SU(2) rotations in overlapping irreducible subspaces. Several examples of robust control are studied, and the semianalytic protocol...

  11. Popular Music and the Instrumental Ensemble.

    Science.gov (United States)

    Boespflug, George

    1999-01-01

    Discusses popular music, the role of the musical performer as a creator, and the styles of jazz and popular music. Describes the pop ensemble at the college level, focusing on improvisation, rehearsals, recording, and performance. Argues that pop ensembles be used in junior and senior high school. (CMK)

  12. Layered Ensemble Architecture for Time Series Forecasting.

    Science.gov (United States)

    Rahman, Md Mustafizur; Islam, Md Monirul; Murase, Kazuyuki; Yao, Xin

    2016-01-01

    Time series forecasting (TSF) has been widely used in many application areas such as science, engineering, and finance. The phenomena generating time series are usually unknown and information available for forecasting is only limited to the past values of the series. It is, therefore, necessary to use an appropriate number of past values, termed lag, for forecasting. This paper proposes a layered ensemble architecture (LEA) for TSF problems. Our LEA consists of two layers, each of which uses an ensemble of multilayer perceptron (MLP) networks. While the first ensemble layer tries to find an appropriate lag, the second ensemble layer employs the obtained lag for forecasting. Unlike most previous work on TSF, the proposed architecture considers both accuracy and diversity of the individual networks in constructing an ensemble. LEA trains different networks in the ensemble by using different training sets with an aim of maintaining diversity among the networks. However, it uses the appropriate lag and combines the best trained networks to construct the ensemble. This indicates LEAs emphasis on accuracy of the networks. The proposed architecture has been tested extensively on time series data of neural network (NN)3 and NN5 competitions. It has also been tested on several standard benchmark time series data. In terms of forecasting accuracy, our experimental results have revealed clearly that LEA is better than other ensemble and nonensemble methods.

  13. Ensemble methods for seasonal limited area forecasts

    DEFF Research Database (Denmark)

    Arritt, Raymond W.; Anderson, Christopher J.; Takle, Eugene S.

    2004-01-01

    The ensemble prediction methods used for seasonal limited area forecasts were examined by comparing methods for generating ensemble simulations of seasonal precipitation. The summer 1993 model over the north-central US was used as a test case. The four methods examined included the lagged-average...

  14. Insight into the effect mechanism of urea-induced protein denaturation by dielectric spectroscopy.

    Science.gov (United States)

    Zhang, Cancan; Yang, Man; Zhao, Kongshuang

    2017-12-06

    Dielectric relaxation spectroscopy was applied to study how urea affects the phase transition of a thermosensitive polymer, poly(N-isopropylacrylamide) (PNIPAM), which has been widely used as a protein model. It was found that there is a pronounced relaxation near 10 GHz for the ternary system of PNIPAM in urea aqueous solution. The temperature dependence of dielectric parameters indicates that urea can reduce the lower critical solution temperature (LCST) of PNIPAM, i.e., stabilize the globule state of PNIPAM and collapse the PNIPAM chains. Based on our results, the interaction mechanism of urea on the conformational transition of PNIPAM was presented: urea replaces water molecules directly bonding with PNIPAM and acts as the bridging agent for the adjacent side chains of PNIPAM. Accordingly, the mechanism with which urea denatures protein was deduced. In addition, it is worth mentioning that, from the temperature dependence of the dielectric parameters obtained in the presence of urea, an interesting phenomenon was found in which the effect of urea on PNIPAM seems to take 2 M as a unit. This result may be the reason why urea and TMAO exit marine fishes at a specific ratio of 2 : 1.

  15. Modulation of the Extent of Cooperative Structural Change During Protein Folding by Chemical Denaturant.

    Science.gov (United States)

    Jethva, Prashant N; Udgaonkar, Jayant B

    2017-09-07

    Protein folding and unfolding reactions invariably appear to be highly cooperative reactions, but the structural and sequence determinants of cooperativity are poorly understood. Importantly, it is not known whether cooperative structural change occurs throughout the protein, or whether some parts change cooperatively and other parts change noncooperatively. In the current study, hydrogen exchange mass spectrometry has been used to show that the mechanism of unfolding of the PI3K SH3 domain is similar in the absence and presence of 5 M urea. The data are well described by a four state N ↔ I N ↔ I 2 ↔ U model, in which structural changes occur noncooperatively during the N ↔ I N and I N ↔ I 2 transitions, and occur cooperatively during the I 2 ↔ U transition. The nSrc-loop and RT-loop, as well as β strands 4 and 5 undergo noncooperative unfolding, while β strands 1, 2, and 3 unfold cooperatively in the absence of urea. However, in the presence of 5 M urea, the unfolding of β strand 4 switches to become cooperative, leading to an increase in the extent of cooperative structural change. The current study highlights the relationship between protein stability and cooperativity, by showing how the extent of cooperativity can be varied, using chemical denaturant to alter protein stability.

  16. Effect of free cysteine on the denaturation and aggregation of holo α-lactalbumin

    DEFF Research Database (Denmark)

    Nielsen, Line R.; Lund, Marianne N.; Davies, Michael J.

    2018-01-01

    α-Lactalbumin (α-LA) is a key commercial whey protein for nutritional purposes. The holo protein (calcium saturated) is considered the most heat stable whey protein, capable of refolding from unfolded states under many conditions. This is due to the absence of free thiols (cysteine residues......) that are typically involved in thermal aggregation and thiol–disulphide exchange reactions of other whey proteins. Heating (0–120 min at 90 °C, pH 7.0) holo α-LA generates free thiols through thermal cleavage of disulphide bonds, resulting in aggregates comprising unfolded α-LA species. The addition of free cysteine...... promotes the formation of soluble aggregates, effectively decreasing the holding time required to reach a particular aggregate size in a dose-dependent manner (0.35–1.4 mM cysteine). Excess cysteine (≥14 mM) causes a destabilisation of α-LA, shown by decreased denaturation temperature and gel formation...

  17. A variational ensemble scheme for noisy image data assimilation

    Science.gov (United States)

    Yang, Yin; Robinson, Cordelia; Heitz, Dominique; Mémin, Etienne

    2014-05-01

    Data assimilation techniques aim at recovering a system state variables trajectory denoted as X, along time from partially observed noisy measurements of the system denoted as Y. These procedures, which couple dynamics and noisy measurements of the system, fulfill indeed a twofold objective. On one hand, they provide a denoising - or reconstruction - procedure of the data through a given model framework and on the other hand, they provide estimation procedures for unknown parameters of the dynamics. A standard variational data assimilation problem can be formulated as the minimization of the following objective function with respect to the initial discrepancy, η, from the background initial guess: δ« J(η(x)) = 1∥Xb (x) - X (t ,x)∥2 + 1 tf∥H(X (t,x ))- Y (t,x)∥2dt. 2 0 0 B 2 t0 R (1) where the observation operator H links the state variable and the measurements. The cost function can be interpreted as the log likelihood function associated to the a posteriori distribution of the state given the past history of measurements and the background. In this work, we aim at studying ensemble based optimal control strategies for data assimilation. Such formulation nicely combines the ingredients of ensemble Kalman filters and variational data assimilation (4DVar). It is also formulated as the minimization of the objective function (1), but similarly to ensemble filter, it introduces in its objective function an empirical ensemble-based background-error covariance defined as: B ≡ )(Xb - )T>. (2) Thus, it works in an off-line smoothing mode rather than on the fly like sequential filters. Such resulting ensemble variational data assimilation technique corresponds to a relatively new family of methods [1,2,3]. It presents two main advantages: first, it does not require anymore to construct the adjoint of the dynamics tangent linear operator, which is a considerable advantage with respect to the method's implementation, and second, it enables the handling of a flow

  18. 27 CFR 19.32 - Assessment of tax on spirits, denatured spirits, or wines in bond which are lost, destroyed or...

    Science.gov (United States)

    2010-04-01

    ... spirits, denatured spirits, or wines in bond which are lost, destroyed or removed without authorization... spirits, denatured spirits, or wines in bond which are lost, destroyed or removed without authorization. When spirits, denatured spirits, or wines in bond are lost or destroyed (except spirits, denatured...

  19. Ensemble models of neutrophil trafficking in severe sepsis.

    Directory of Open Access Journals (Sweden)

    Sang Ok Song

    Full Text Available A hallmark of severe sepsis is systemic inflammation which activates leukocytes and can result in their misdirection. This leads to both impaired migration to the locus of infection and increased infiltration into healthy tissues. In order to better understand the pathophysiologic mechanisms involved, we developed a coarse-grained phenomenological model of the acute inflammatory response in CLP (cecal ligation and puncture-induced sepsis in rats. This model incorporates distinct neutrophil kinetic responses to the inflammatory stimulus and the dynamic interactions between components of a compartmentalized inflammatory response. Ensembles of model parameter sets consistent with experimental observations were statistically generated using a Markov-Chain Monte Carlo sampling. Prediction uncertainty in the model states was quantified over the resulting ensemble parameter sets. Forward simulation of the parameter ensembles successfully captured experimental features and predicted that systemically activated circulating neutrophils display impaired migration to the tissue and neutrophil sequestration in the lung, consequently contributing to tissue damage and mortality. Principal component and multiple regression analyses of the parameter ensembles estimated from survivor and non-survivor cohorts provide insight into pathologic mechanisms dictating outcome in sepsis. Furthermore, the model was extended to incorporate hypothetical mechanisms by which immune modulation using extracorporeal blood purification results in improved outcome in septic rats. Simulations identified a sub-population (about 18% of the treated population that benefited from blood purification. Survivors displayed enhanced neutrophil migration to tissue and reduced sequestration of lung neutrophils, contributing to improved outcome. The model ensemble presented herein provides a platform for generating and testing hypotheses in silico, as well as motivating further experimental

  20. Non-Boltzmann Ensembles and Monte Carlo Simulations

    International Nuclear Information System (INIS)

    Murthy, K. P. N.

    2016-01-01

    Boltzmann sampling based on Metropolis algorithm has been extensively used for simulating a canonical ensemble and for calculating macroscopic properties of a closed system at desired temperatures. An estimate of a mechanical property, like energy, of an equilibrium system, is made by averaging over a large number microstates generated by Boltzmann Monte Carlo methods. This is possible because we can assign a numerical value for energy to each microstate. However, a thermal property like entropy, is not easily accessible to these methods. The reason is simple. We can not assign a numerical value for entropy, to a microstate. Entropy is not a property associated with any single microstate. It is a collective property of all the microstates. Toward calculating entropy and other thermal properties, a non-Boltzmann Monte Carlo technique called Umbrella sampling was proposed some forty years ago. Umbrella sampling has since undergone several metamorphoses and we have now, multi-canonical Monte Carlo, entropic sampling, flat histogram methods, Wang-Landau algorithm etc . This class of methods generates non-Boltzmann ensembles which are un-physical. However, physical quantities can be calculated as follows. First un-weight a microstates of the entropic ensemble; then re-weight it to the desired physical ensemble. Carry out weighted average over the entropic ensemble to estimate physical quantities. In this talk I shall tell you of the most recent non- Boltzmann Monte Carlo method and show how to calculate free energy for a few systems. We first consider estimation of free energy as a function of energy at different temperatures to characterize phase transition in an hairpin DNA in the presence of an unzipping force. Next we consider free energy as a function of order parameter and to this end we estimate density of states g ( E , M ), as a function of both energy E , and order parameter M . This is carried out in two stages. We estimate g ( E ) in the first stage

  1. Characterizing Ensembles of Superconducting Qubits

    Science.gov (United States)

    Sears, Adam; Birenbaum, Jeff; Hover, David; Rosenberg, Danna; Weber, Steven; Yoder, Jonilyn L.; Kerman, Jamie; Gustavsson, Simon; Kamal, Archana; Yan, Fei; Oliver, William

    We investigate ensembles of up to 48 superconducting qubits embedded within a superconducting cavity. Such arrays of qubits have been proposed for the experimental study of Ising Hamiltonians, and efficient methods to characterize and calibrate these types of systems are still under development. Here we leverage high qubit coherence (> 70 μs) to characterize individual devices as well as qubit-qubit interactions, utilizing the common resonator mode for a joint readout. This research was funded by the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA) under Air Force Contract No. FA8721-05-C-0002. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of ODNI, IARPA, or the US Government.

  2. Derivation of a thermodynamic closure relation in the isothermal-isobaric ensemble using quasi-Gaussian entropy theory

    NARCIS (Netherlands)

    Apol, M.E F; Amadei, A; Berendsen, H.J.C.

    1996-01-01

    In an analogous way as was done previously in the canonical ensemble, we derived for dilute gases an approximated thermodynamic closure relation in the isothermal-isobaric ensemble using quasi-Gaussian entropy theory. For the Gamma state, we formulated equations for the temperature dependence of

  3. Single-particle model of a strongly driven, dense, nanoscale quantum ensemble

    Science.gov (United States)

    DiLoreto, C. S.; Rangan, C.

    2018-01-01

    We study the effects of interatomic interactions on the quantum dynamics of a dense, nanoscale, atomic ensemble driven by a strong electromagnetic field. We use a self-consistent, mean-field technique based on the pseudospectral time-domain method and a full, three-directional basis to solve the coupled Maxwell-Liouville equations. We find that interatomic interactions generate a decoherence in the state of an ensemble on a much faster time scale than the excited-state lifetime of individual atoms. We present a single-particle model of the driven, dense ensemble by incorporating interactions into a dephasing rate. This single-particle model reproduces the essential physics of the full simulation and is an efficient way of rapidly estimating the collective dynamics of a dense ensemble.

  4. Interpolation of property-values between electron numbers is inconsistent with ensemble averaging

    Energy Technology Data Exchange (ETDEWEB)

    Miranda-Quintana, Ramón Alain [Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Havana (Cuba); Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Ayers, Paul W. [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada)

    2016-06-28

    In this work we explore the physical foundations of models that study the variation of the ground state energy with respect to the number of electrons (E vs. N models), in terms of general grand-canonical (GC) ensemble formulations. In particular, we focus on E vs. N models that interpolate the energy between states with integer number of electrons. We show that if the interpolation of the energy corresponds to a GC ensemble, it is not differentiable. Conversely, if the interpolation is smooth, then it cannot be formulated as any GC ensemble. This proves that interpolation of electronic properties between integer electron numbers is inconsistent with any form of ensemble averaging. This emphasizes the role of derivative discontinuities and the critical role of a subsystem’s surroundings in determining its properties.

  5. Light qubit storage and retrieval using macroscopic atomic ensembles

    International Nuclear Information System (INIS)

    Sherson, J.; Soerensen, A. S.; Polzik, E. S.; Fiurasek, J.; Moelmer, K.

    2006-01-01

    We present an experimentally feasible protocol for the complete storage and retrieval of arbitrary light states in an atomic quantum memory using the Faraday interaction between light and matter. Our protocol relies on multiple passages of a single light pulse through the atomic ensemble without the impractical requirement of kilometer-long delay lines between the passages. A time-dependent interaction strength enables the storage and retrieval of states with arbitrary pulse shapes. The fidelity approaches unity exponentially without squeezed or entangled initial states, as illustrated by calculations for a photonic qubit

  6. Representation of photon limited data in emission tomography using origin ensembles

    OpenAIRE

    Sitek, A

    2008-01-01

    Representation and reconstruction of data obtained by emission tomography scanners are challenging due to high noise levels in the data. Typically, images obtained using tomographic measurements are represented using grids. In this work, we define images as sets of origins of events detected during tomographic measurements; we call these origin ensembles (OEs). A state in the ensemble is characterized by a vector of 3N parameters Y, where the parameters are the coordinates of origins of detec...

  7. Ensemble streamflow assimilation with the National Water Model.

    Science.gov (United States)

    Rafieeinasab, A.; McCreight, J. L.; Noh, S.; Seo, D. J.; Gochis, D.

    2017-12-01

    Through case studies of flooding across the US, we compare the performance of the National Water Model (NWM) data assimilation (DA) scheme to that of a newly implemented ensemble Kalman filter approach. The NOAA National Water Model (NWM) is an operational implementation of the community WRF-Hydro modeling system. As of August 2016, the NWM forecasts of distributed hydrologic states and fluxes (including soil moisture, snowpack, ET, and ponded water) over the contiguous United States have been publicly disseminated by the National Center for Environmental Prediction (NCEP) . It also provides streamflow forecasts at more than 2.7 million river reaches up to 30 days in advance. The NWM employs a nudging scheme to assimilate more than 6,000 USGS streamflow observations and provide initial conditions for its forecasts. A problem with nudging is how the forecasts relax quickly to open-loop bias in the forecast. This has been partially addressed by an experimental bias correction approach which was found to have issues with phase errors during flooding events. In this work, we present an ensemble streamflow data assimilation approach combining new channel-only capabilities of the NWM and HydroDART (a coupling of the offline WRF-Hydro model and NCAR's Data Assimilation Research Testbed; DART). Our approach focuses on the single model state of discharge and incorporates error distributions on channel-influxes (overland and groundwater) in the assimilation via an ensemble Kalman filter (EnKF). In order to avoid filter degeneracy associated with a limited number of ensemble at large scale, DART's covariance inflation (Anderson, 2009) and localization capabilities are implemented and evaluated. The current NWM data assimilation scheme is compared to preliminary results from the EnKF application for several flooding case studies across the US.

  8. Force Sensor Based Tool Condition Monitoring Using a Heterogeneous Ensemble Learning Model

    Directory of Open Access Journals (Sweden)

    Guofeng Wang

    2014-11-01

    Full Text Available Tool condition monitoring (TCM plays an important role in improving machining efficiency and guaranteeing workpiece quality. In order to realize reliable recognition of the tool condition, a robust classifier needs to be constructed to depict the relationship between tool wear states and sensory information. However, because of the complexity of the machining process and the uncertainty of the tool wear evolution, it is hard for a single classifier to fit all the collected samples without sacrificing generalization ability. In this paper, heterogeneous ensemble learning is proposed to realize tool condition monitoring in which the support vector machine (SVM, hidden Markov model (HMM and radius basis function (RBF are selected as base classifiers and a stacking ensemble strategy is further used to reflect the relationship between the outputs of these base classifiers and tool wear states. Based on the heterogeneous ensemble learning classifier, an online monitoring system is constructed in which the harmonic features are extracted from force signals and a minimal redundancy and maximal relevance (mRMR algorithm is utilized to select the most prominent features. To verify the effectiveness of the proposed method, a titanium alloy milling experiment was carried out and samples with different tool wear states were collected to build the proposed heterogeneous ensemble learning classifier. Moreover, the homogeneous ensemble learning model and majority voting strategy are also adopted to make a comparison. The analysis and comparison results show that the proposed heterogeneous ensemble learning classifier performs better in both classification accuracy and stability.

  9. Pseudomonas aeruginosa cytochrome c551 denaturation by five systematic urea derivatives that differ in the alkyl chain length.

    Science.gov (United States)

    Kobayashi, Shinya; Fujii, Sotaro; Koga, Aya; Wakai, Satoshi; Matubayasi, Nobuyuki; Sambongi, Yoshihiro

    2017-07-01

    Reversible denaturation of Pseudomonas aeruginosa cytochrome c 551 (PAc 551 ) could be followed using five systematic urea derivatives that differ in the alkyl chain length, i.e. urea, N-methylurea (MU), N-ethylurea (EU), N-propylurea (PU), and N-butylurea (BU). The BU concentration was the lowest required for the PAc 551 denaturation, those of PU, EU, MU, and urea being gradually higher. Furthermore, the accessible surface area difference upon PAc 551 denaturation caused by BU was found to be the highest, those by PU, EU, MU, and urea being gradually lower. These findings indicate that urea derivatives with longer alkyl chains are stronger denaturants. In this study, as many as five systematic urea derivatives could be applied for the reversible denaturation of a single protein, PAc 551 , for the first time, and the effects of the alkyl chain length on protein denaturation were systematically verified by means of thermodynamic parameters.

  10. Phagocytosis by macrophages mediated by receptors for denatured proteins - dependence on tyrosine protein kinases

    Directory of Open Access Journals (Sweden)

    M.R. Hespanhol

    2002-03-01

    Full Text Available Previous studies have demonstrated that some components of the leukocyte cell membrane, CR3 (Mac-1, CD11b/CD18 and p150/95, are able to bind to denatured proteins. Thus, it is of interest to know which effector functions of these cells can be triggered by these receptors when they interact with particles or surfaces covered with denatured proteins. In the present study we analyzed their possible role as mediators of phagocytosis of red cells covered with denatured bovine serum albumin (BSA by mouse peritoneal macrophages. We observed that a macrophages are able to recognize (bind to these red cells, b this interaction can be inhibited by denatured BSA in the fluid phase, c there is no phagocytosis of these particles by normal macrophages, d phagocytosis mediated by denatured BSA can be, however, effectively triggered in inflammatory macrophages induced by glycogen or in macrophages activated in vivo with LPS, and e this phagocytic capacity is strongly dependent on the activity of tyrosine protein kinases in its signal transduction pathway, as demonstrated by using three kinds of enzyme inhibitors (genistein, quercetin and herbimycin A.

  11. Drying and denaturation characteristics of whey protein isolate in the presence of lactose and trehalose.

    Science.gov (United States)

    Haque, M Amdadul; Chen, Jie; Aldred, Peter; Adhikari, Benu

    2015-06-15

    The denaturation kinetics of whey protein isolate (WPI), in the presence and absence of lactose and trehalose, was quantified in a convective air-drying environment. Single droplets of WPI, WPI-lactose and WPI-trehalose were dried in conditioned air (2.5% RH, 0.5m/s air velocity) at two temperatures (65°C and 80°C) for 500s. The initial solid concentration of these solutions was 10% (w/v) in all the samples. Approximately 68% of WPI was denatured when it was dried in the absence of sugars. Addition of 20% trehalose prevented the irreversible denaturation of WPI at both temperatures. Thirty percent lactose was required to prevent denaturation of WPI at 65°C and the same amount of lactose protected only 70% of WPI from denaturation at 80°C. The secondary structures of WPI were found to be altered by the drying-induced stresses, even in the presence of 20% trehalose and 30% lactose. Copyright © 2014 Elsevier Ltd. All rights reserved.

  12. Neutronics calculations for denatured molten salt reactors: Assessing resource requirements and proliferation-risk attributes

    International Nuclear Information System (INIS)

    Ahmad, Ali; McClamrock, Edward B.; Glaser, Alexander

    2015-01-01

    Highlights: • We study the proliferation-risk and resource attributes of denatured MSRs. • MSRs offer significantly better resource efficiency compared to light-water reactors. • Denatured single-fluid MSRs reactors offer promising non-proliferation attributes. - Abstract: Molten salt reactors (MSRs) are often advocated as a radical but worthwhile alternative to traditional reactor concepts based on solid fuels. This article builds upon the existing research into MSRs to model and simulate the operation of thorium-fueled single-fluid and two-fluid reactors. The analysis is based on neutronics calculations and focuses on denatured MSR systems. Resource utilization and basic proliferation-risk attributes are compared to those of standard light-water reactors. Depending on specific design choices, even fully denatured reactors could reduce uranium and enrichment requirements by a factor of 3–4. Overall, denatured single-fluid designs appear as the most promising candidate technology minimizing both design complexity and overall proliferation risks despite being somewhat less attractive from the perspective of resource utilization

  13. MSEBAG: a dynamic classifier ensemble generation based on `minimum-sufficient ensemble' and bagging

    Science.gov (United States)

    Chen, Lei; Kamel, Mohamed S.

    2016-01-01

    In this paper, we propose a dynamic classifier system, MSEBAG, which is characterised by searching for the 'minimum-sufficient ensemble' and bagging at the ensemble level. It adopts an 'over-generation and selection' strategy and aims to achieve a good bias-variance trade-off. In the training phase, MSEBAG first searches for the 'minimum-sufficient ensemble', which maximises the in-sample fitness with the minimal number of base classifiers. Then, starting from the 'minimum-sufficient ensemble', a backward stepwise algorithm is employed to generate a collection of ensembles. The objective is to create a collection of ensembles with a descending fitness on the data, as well as a descending complexity in the structure. MSEBAG dynamically selects the ensembles from the collection for the decision aggregation. The extended adaptive aggregation (EAA) approach, a bagging-style algorithm performed at the ensemble level, is employed for this task. EAA searches for the competent ensembles using a score function, which takes into consideration both the in-sample fitness and the confidence of the statistical inference, and averages the decisions of the selected ensembles to label the test pattern. The experimental results show that the proposed MSEBAG outperforms the benchmarks on average.

  14. A new deterministic Ensemble Kalman Filter with one-step-ahead smoothing for storm surge forecasting

    KAUST Repository

    Raboudi, Naila

    2016-11-01

    The Ensemble Kalman Filter (EnKF) is a popular data assimilation method for state-parameter estimation. Following a sequential assimilation strategy, it breaks the problem into alternating cycles of forecast and analysis steps. In the forecast step, the dynamical model is used to integrate a stochastic sample approximating the state analysis distribution (called analysis ensemble) to obtain a forecast ensemble. In the analysis step, the forecast ensemble is updated with the incoming observation using a Kalman-like correction, which is then used for the next forecast step. In realistic large-scale applications, EnKFs are implemented with limited ensembles, and often poorly known model errors statistics, leading to a crude approximation of the forecast covariance. This strongly limits the filter performance. Recently, a new EnKF was proposed in [1] following a one-step-ahead smoothing strategy (EnKF-OSA), which involves an OSA smoothing of the state between two successive analysis. At each time step, EnKF-OSA exploits the observation twice. The incoming observation is first used to smooth the ensemble at the previous time step. The resulting smoothed ensemble is then integrated forward to compute a "pseudo forecast" ensemble, which is again updated with the same observation. The idea of constraining the state with future observations is to add more information in the estimation process in order to mitigate for the sub-optimal character of EnKF-like methods. The second EnKF-OSA "forecast" is computed from the smoothed ensemble and should therefore provide an improved background. In this work, we propose a deterministic variant of the EnKF-OSA, based on the Singular Evolutive Interpolated Ensemble Kalman (SEIK) filter. The motivation behind this is to avoid the observations perturbations of the EnKF in order to improve the scheme\\'s behavior when assimilating big data sets with small ensembles. The new SEIK-OSA scheme is implemented and its efficiency is demonstrated

  15. Village Building Identification Based on Ensemble Convolutional Neural Networks

    Science.gov (United States)

    Guo, Zhiling; Chen, Qi; Xu, Yongwei; Shibasaki, Ryosuke; Shao, Xiaowei

    2017-01-01

    In this study, we present the Ensemble Convolutional Neural Network (ECNN), an elaborate CNN frame formulated based on ensembling state-of-the-art CNN models, to identify village buildings from open high-resolution remote sensing (HRRS) images. First, to optimize and mine the capability of CNN for village mapping and to ensure compatibility with our classification targets, a few state-of-the-art models were carefully optimized and enhanced based on a series of rigorous analyses and evaluations. Second, rather than directly implementing building identification by using these models, we exploited most of their advantages by ensembling their feature extractor parts into a stronger model called ECNN based on the multiscale feature learning method. Finally, the generated ECNN was applied to a pixel-level classification frame to implement object identification. The proposed method can serve as a viable tool for village building identification with high accuracy and efficiency. The experimental results obtained from the test area in Savannakhet province, Laos, prove that the proposed ECNN model significantly outperforms existing methods, improving overall accuracy from 96.64% to 99.26%, and kappa from 0.57 to 0.86. PMID:29084154

  16. Current path in light emitting diodes based on nanowire ensembles

    International Nuclear Information System (INIS)

    Limbach, F; Hauswald, C; Lähnemann, J; Wölz, M; Brandt, O; Trampert, A; Hanke, M; Jahn, U; Calarco, R; Geelhaar, L; Riechert, H

    2012-01-01

    Light emitting diodes (LEDs) have been fabricated using ensembles of free-standing (In, Ga)N/GaN nanowires (NWs) grown on Si substrates in the self-induced growth mode by molecular beam epitaxy. Electron-beam-induced current analysis, cathodoluminescence as well as biased μ-photoluminescence spectroscopy, transmission electron microscopy, and electrical measurements indicate that the electroluminescence of such LEDs is governed by the differences in the individual current densities of the single-NW LEDs operated in parallel, i.e. by the inhomogeneity of the current path in the ensemble LED. In addition, the optoelectronic characterization leads to the conclusion that these NWs exhibit N-polarity and that the (In, Ga)N quantum well states in the NWs are subject to a non-vanishing quantum confined Stark effect. (paper)

  17. Sequential Ensembles Tolerant to Synthetic Aperture Radar (SAR Soil Moisture Retrieval Errors

    Directory of Open Access Journals (Sweden)

    Ju Hyoung Lee

    2016-04-01

    Full Text Available Due to complicated and undefined systematic errors in satellite observation, data assimilation integrating model states with satellite observations is more complicated than field measurements-based data assimilation at a local scale. In the case of Synthetic Aperture Radar (SAR soil moisture, the systematic errors arising from uncertainties in roughness conditions are significant and unavoidable, but current satellite bias correction methods do not resolve the problems very well. Thus, apart from the bias correction process of satellite observation, it is important to assess the inherent capability of satellite data assimilation in such sub-optimal but more realistic observational error conditions. To this end, time-evolving sequential ensembles of the Ensemble Kalman Filter (EnKF is compared with stationary ensemble of the Ensemble Optimal Interpolation (EnOI scheme that does not evolve the ensembles over time. As the sensitivity analysis demonstrated that the surface roughness is more sensitive to the SAR retrievals than measurement errors, it is a scope of this study to monitor how data assimilation alters the effects of roughness on SAR soil moisture retrievals. In results, two data assimilation schemes all provided intermediate values between SAR overestimation, and model underestimation. However, under the same SAR observational error conditions, the sequential ensembles approached a calibrated model showing the lowest Root Mean Square Error (RMSE, while the stationary ensemble converged towards the SAR observations exhibiting the highest RMSE. As compared to stationary ensembles, sequential ensembles have a better tolerance to SAR retrieval errors. Such inherent nature of EnKF suggests an operational merit as a satellite data assimilation system, due to the limitation of bias correction methods currently available.

  18. Creating ensembles of decision trees through sampling

    Science.gov (United States)

    Kamath, Chandrika; Cantu-Paz, Erick

    2005-08-30

    A system for decision tree ensembles that includes a module to read the data, a module to sort the data, a module to evaluate a potential split of the data according to some criterion using a random sample of the data, a module to split the data, and a module to combine multiple decision trees in ensembles. The decision tree method is based on statistical sampling techniques and includes the steps of reading the data; sorting the data; evaluating a potential split according to some criterion using a random sample of the data, splitting the data, and combining multiple decision trees in ensembles.

  19. Derivation of Mayer Series from Canonical Ensemble

    International Nuclear Information System (INIS)

    Wang Xian-Zhi

    2016-01-01

    Mayer derived the Mayer series from both the canonical ensemble and the grand canonical ensemble by use of the cluster expansion method. In 2002, we conjectured a recursion formula of the canonical partition function of a fluid (X.Z. Wang, Phys. Rev. E 66 (2002) 056102). In this paper we give a proof for this formula by developing an appropriate expansion of the integrand of the canonical partition function. We further derive the Mayer series solely from the canonical ensemble by use of this recursion formula. (paper)

  20. Derivation of Mayer Series from Canonical Ensemble

    Science.gov (United States)

    Wang, Xian-Zhi

    2016-02-01

    Mayer derived the Mayer series from both the canonical ensemble and the grand canonical ensemble by use of the cluster expansion method. In 2002, we conjectured a recursion formula of the canonical partition function of a fluid (X.Z. Wang, Phys. Rev. E 66 (2002) 056102). In this paper we give a proof for this formula by developing an appropriate expansion of the integrand of the canonical partition function. We further derive the Mayer series solely from the canonical ensemble by use of this recursion formula.

  1. An Efficient State–Parameter Filtering Scheme Combining Ensemble Kalman and Particle Filters

    KAUST Repository

    Ait-El-Fquih, Boujemaa

    2017-12-11

    This work addresses the state-parameter filtering problem for dynamical systems with relatively large-dimensional state and low-dimensional parameters\\' vector. A Bayesian filtering algorithm combining the strengths of the particle filter (PF) and the ensemble Kalman filter (EnKF) is proposed. At each assimilation cycle of the proposed EnKF-PF, the PF is first used to sample the parameters\\' ensemble followed by the EnKF to compute the state ensemble conditional on the resulting parameters\\' ensemble. The proposed scheme is expected to be more efficient than the traditional state augmentation techniques, which suffer from the curse of dimensionality and inconsistency that is particularly pronounced when the state is a strongly nonlinear function of the parameters. In the new scheme, the EnKF and PF interact via their ensembles\\' members, in contrast with the recently introduced two-stage EnKF-PF (TS-EnKF-PF), which exchanges point estimates between EnKF and PF while requiring almost double the computational load. Numerical experiments are conducted with the Lorenz-96 model to assess the behavior of the proposed filter and to evaluate its performances against the joint PF, joint EnKF, and TS-EnKF-PF. Numerical results suggest that the EnKF-PF performs best in all tested scenarios. It was further found to be more robust, successfully estimating both state and parameters in different sensitivity experiments.

  2. An Efficient State–Parameter Filtering Scheme Combining Ensemble Kalman and Particle Filters

    KAUST Repository

    Ait-El-Fquih, Boujemaa; Hoteit, Ibrahim

    2017-01-01

    This work addresses the state-parameter filtering problem for dynamical systems with relatively large-dimensional state and low-dimensional parameters' vector. A Bayesian filtering algorithm combining the strengths of the particle filter (PF) and the ensemble Kalman filter (EnKF) is proposed. At each assimilation cycle of the proposed EnKF-PF, the PF is first used to sample the parameters' ensemble followed by the EnKF to compute the state ensemble conditional on the resulting parameters' ensemble. The proposed scheme is expected to be more efficient than the traditional state augmentation techniques, which suffer from the curse of dimensionality and inconsistency that is particularly pronounced when the state is a strongly nonlinear function of the parameters. In the new scheme, the EnKF and PF interact via their ensembles' members, in contrast with the recently introduced two-stage EnKF-PF (TS-EnKF-PF), which exchanges point estimates between EnKF and PF while requiring almost double the computational load. Numerical experiments are conducted with the Lorenz-96 model to assess the behavior of the proposed filter and to evaluate its performances against the joint PF, joint EnKF, and TS-EnKF-PF. Numerical results suggest that the EnKF-PF performs best in all tested scenarios. It was further found to be more robust, successfully estimating both state and parameters in different sensitivity experiments.

  3. Nonsurgical Transurethral Radiofrequency Collagen Denaturation: Results at Three Years after Treatment

    Directory of Open Access Journals (Sweden)

    Denise M. Elser

    2011-01-01

    Full Text Available Objective. To assess treatment efficacy and quality of life in women with stress urinary incontinence 3 years after treatment with nonsurgical transurethral radiofrequency collagen denaturation. Methods. This prospective study included 139 women with stress urinary incontinence due to bladder outlet hypermobility. Radiofrequency collagen denaturation was performed using local anesthesia in an office setting. Assessments included incontinence quality of life (I-QOL and urogenital distress inventory (UDI-6 instruments. Results. In total, 139 women were enrolled and 136 women were treated (mean age, 47 years. At 36 months, intent-to-treat analysis (n=139 revealed significant improvements in quality of life. Mean I-QOL score improved 17 points from baseline (P=.0004, while mean UDI-6 score improved (decreased 19 points (P=.0005. Conclusions. Transurethral collagen denaturation is a low-risk, office-based procedure that results in durable quality-of-life improvements in a significant proportion of women for as long as 3 years.

  4. Intrinsic alterations in the partial molar volume on the protein denaturation: surficial Kirkwood-Buff approach.

    Science.gov (United States)

    Yu, Isseki; Takayanagi, Masayoshi; Nagaoka, Masataka

    2009-03-19

    The partial molar volume (PMV) of the protein chymotrypsin inhibitor 2 (CI2) was calculated by all-atom MD simulation. Denatured CI2 showed almost the same average PMV value as that of native CI2. This is consistent with the phenomenological question of the protein volume paradox. Furthermore, using the surficial Kirkwood-Buff approach, spatial distributions of PMV were analyzed as a function of the distance from the CI2 surface. The profiles of the new R-dependent PMV indicate that, in denatured CI2, the reduction in the solvent electrostatic interaction volume is canceled out mainly by an increment in thermal volume in the vicinity of its surface. In addition, the PMV of the denatured CI2 was found to increase in the region in which the number density of water atoms is minimum. These results provide a direct and detailed picture of the mechanism of the protein volume paradox suggested by Chalikian et al.

  5. Denaturing of plutonium by transmutation of minor-actinides for enhancement of proliferation resistance

    International Nuclear Information System (INIS)

    Sagara, Hiroshi; Saito, Masaki; Peryoga, Yoga; Ezoubtchenko, Alexey; Takivayev, Alan

    2005-01-01

    Feasibility study for the plutonium denaturing by utilizing minor-actinide transmutation in light water reactors has been performed. And the intrinsic feature of proliferation resistance of plutonium has been discussed based on IAEA's publication and Kessler's proposal. The analytical results show that not only 238 Pu but also other plutonium isotopes with even-mass-number have very important role for denaturing of plutonium due to their relatively large critical mass and noticeably high spontaneous fission neutron generation. With the change of the minor-actinide doping ratio in U-Pu mix oxide fuel and moderator to fuel ratio, it is found that the reactor-grade plutonium from conventional light water reactors can be denatured to satisfy the proliferation resistance criterion based on the Kessler's proposal but not to be sufficient for the criterion based on IAEA's publication. It has been also confirmed that all the safety coefficients take negative value throughout the irradiation. (author)

  6. Detection of human DNA polymorphisms with a simplified denaturing gradient gel electrophoresis technique

    International Nuclear Information System (INIS)

    Noll, W.W.; Collins, M.

    1987-01-01

    Single base pair differences between otherwise identical DNA molecules can result in altered melting behavior detectable by denaturing gradient gel electrophoresis. The authors have developed a simplified procedure for using denaturing gradient gel electrophoresis to detect base pair changes in genomic DNA. Genomic DNA is digested with restriction enzymes and hybridized in solution to labeled single-stranded probe DNA. The excess probe is then hybridized to complementary phage M13 template DNA, and the reaction mixture is electrophoresed on a denaturing gradient gel. Only the genomic DNA probe hybrids migrate into the gel. Differences in hybrid mobility on the gel indicate base pair changes in the genomic DNA. They have used this technique to identify two polymorphic sites within a 1.2-kilobase region of human chromosome 20. This approach should greatly facilitate the identification of DNA polymorphisms useful for gene linkage studies and the diagnosis of genetic diseases

  7. The efficacy of denaturing actinide elements as a means of decreasing materials attractiveness

    Energy Technology Data Exchange (ETDEWEB)

    Hase, K.R.; Bathke, C.G. [Los Alamos National Laboratory: P.O. Box 1663, Los Alamos, NM 87545 (United States); Ebbinghaus, B.B.; Sleaford, B.W.; Robel, M. [Lawrence Livermore National Laboratory: P.O. Box 808, Livermore, CA 94551 (United States); Collins, B.A.; Prichard, A.W. [Pacific Northwest National Laboratory: P.O. Box 999, Richland, WA 99352 (United States)

    2013-07-01

    This study considers the concept of denaturing as applied to the actinide elements present in spent fuel as a means to reduce materials attractiveness. Highly attractive materials generally have low values of bare critical mass, heat content, and dose. To denature an attractive element, its spent-fuel isotopic composition (isotopic vector) is intentionally modified by introducing sufficient quantities of a significantly less attractive isotope to dilute the concentration of a highly attractive isotope so that the overall attractiveness of the element is reduced. The authors used FOM (Figure of Merit) formula as the material attractiveness metric for their parametric determination of the attractiveness of the Pu and U. Materials attractiveness needs to be considered in three distinct phases in the process to construct a nuclear explosive device (NED): the acquisition phase, processing phase, and utilization phase. The results show that denaturing uranium with {sup 238}U is actually an effective means of reducing the attractiveness. For uranium with a large minority of {sup 235}U, a mixture of 80% {sup 238}U to 20% {sup 235}U is required to reduce the attractiveness to low. For uranium with a large concentration of {sup 233}U, a mixture of 88% {sup 238}U to 12% {sup 233}U is required to reduce the attractiveness to low. The results also show that denaturing plutonium with {sup 238}Pu is less effective than denaturing uranium with {sup 238}U. Using {sup 238}Pu as the denaturing agent would require 80% or more by mass in order to reduce the attractiveness to low. No amount of {sup 240}Pu is enough to reduce the plutonium attractiveness below medium. The combination of {sup 238}Pu and {sup 240}Pu would require approximately 70% {sup 238}Pu and 25% {sup 240}Pu by mass to reduce the plutonium attractiveness to low.

  8. The efficacy of denaturing actinide elements as a means of decreasing materials attractiveness

    International Nuclear Information System (INIS)

    Hase, K.R.; Bathke, C.G.; Ebbinghaus, B.B.; Sleaford, B.W.; Robel, M.; Collins, B.A.; Prichard, A.W.

    2013-01-01

    This study considers the concept of denaturing as applied to the actinide elements present in spent fuel as a means to reduce materials attractiveness. Highly attractive materials generally have low values of bare critical mass, heat content, and dose. To denature an attractive element, its spent-fuel isotopic composition (isotopic vector) is intentionally modified by introducing sufficient quantities of a significantly less attractive isotope to dilute the concentration of a highly attractive isotope so that the overall attractiveness of the element is reduced. The authors used FOM (Figure of Merit) formula as the material attractiveness metric for their parametric determination of the attractiveness of the Pu and U. Materials attractiveness needs to be considered in three distinct phases in the process to construct a nuclear explosive device (NED): the acquisition phase, processing phase, and utilization phase. The results show that denaturing uranium with 238 U is actually an effective means of reducing the attractiveness. For uranium with a large minority of 235 U, a mixture of 80% 238 U to 20% 235 U is required to reduce the attractiveness to low. For uranium with a large concentration of 233 U, a mixture of 88% 238 U to 12% 233 U is required to reduce the attractiveness to low. The results also show that denaturing plutonium with 238 Pu is less effective than denaturing uranium with 238 U. Using 238 Pu as the denaturing agent would require 80% or more by mass in order to reduce the attractiveness to low. No amount of 240 Pu is enough to reduce the plutonium attractiveness below medium. The combination of 238 Pu and 240 Pu would require approximately 70% 238 Pu and 25% 240 Pu by mass to reduce the plutonium attractiveness to low

  9. The Reduced Rank of Ensemble Kalman Filter to Estimate the Temperature of Non Isothermal Continue Stirred Tank Reactor

    Directory of Open Access Journals (Sweden)

    Erna Apriliani

    2011-01-01

    Full Text Available Kalman filter is an algorithm to estimate the state variable of dynamical stochastic system. The square root ensemble Kalman filter is an modification of Kalman filter. The square root ensemble Kalman filter is proposed to keep the computational stability and reduce the computational time. In this paper we study the efficiency of the reduced rank ensemble Kalman filter. We apply this algorithm to the non isothermal continue stirred tank reactor problem. We decompose the covariance of the ensemble estimation by using the singular value decomposition (the SVD, and then we reduced the rank of the diagonal matrix of those singular values. We make a simulation by using Matlab program. We took some the number of ensemble such as 100, 200 and 500. We compared the computational time and the accuracy between the square root ensemble Kalman filter and the ensemble Kalman filter. The reduced rank ensemble Kalman filter can’t be applied in this problem because the dimension of state variable is too less.

  10. Ensemble Weight Enumerators for Protograph LDPC Codes

    Science.gov (United States)

    Divsalar, Dariush

    2006-01-01

    Recently LDPC codes with projected graph, or protograph structures have been proposed. In this paper, finite length ensemble weight enumerators for LDPC codes with protograph structures are obtained. Asymptotic results are derived as the block size goes to infinity. In particular we are interested in obtaining ensemble average weight enumerators for protograph LDPC codes which have minimum distance that grows linearly with block size. As with irregular ensembles, linear minimum distance property is sensitive to the proportion of degree-2 variable nodes. In this paper the derived results on ensemble weight enumerators show that linear minimum distance condition on degree distribution of unstructured irregular LDPC codes is a sufficient but not a necessary condition for protograph LDPC codes.

  11. AUC-Maximizing Ensembles through Metalearning.

    Science.gov (United States)

    LeDell, Erin; van der Laan, Mark J; Petersen, Maya

    2016-05-01

    Area Under the ROC Curve (AUC) is often used to measure the performance of an estimator in binary classification problems. An AUC-maximizing classifier can have significant advantages in cases where ranking correctness is valued or if the outcome is rare. In a Super Learner ensemble, maximization of the AUC can be achieved by the use of an AUC-maximining metalearning algorithm. We discuss an implementation of an AUC-maximization technique that is formulated as a nonlinear optimization problem. We also evaluate the effectiveness of a large number of different nonlinear optimization algorithms to maximize the cross-validated AUC of the ensemble fit. The results provide evidence that AUC-maximizing metalearners can, and often do, out-perform non-AUC-maximizing metalearning methods, with respect to ensemble AUC. The results also demonstrate that as the level of imbalance in the training data increases, the Super Learner ensemble outperforms the top base algorithm by a larger degree.

  12. Multivariate localization methods for ensemble Kalman filtering

    KAUST Repository

    Roh, S.; Jun, M.; Szunyogh, I.; Genton, Marc G.

    2015-01-01

    the Schur (element-wise) product of the ensemble-based sample covariance matrix and a correlation matrix whose entries are obtained by the discretization of a distance-dependent correlation function. While the proper definition of the localization function

  13. Complement-fixing antibodies against denatured HLA and MICA antigens are associated with antibody mediated rejection.

    Science.gov (United States)

    Cai, Junchao; Terasaki, Paul I; Zhu, Dong; Lachmann, Nils; Schönemann, Constanze; Everly, Matthew J; Qing, Xin

    2016-02-01

    We have found antibodies against denatured HLA class I antigens in the serum of allograft recipients which were not significantly associated with graft failure. It is unknown whether transplant recipients also have denatured HLA class II and MICA antibodies. The effects of denatured HLA class I, class II, and MICA antibodies on long-term graft outcome were further investigated based on their ability to fix complement c1q. In this 4-year retrospective cohort study, post-transplant sera from 975 kidney transplant recipients were tested for antibodies against denatured HLA/MICA antigens and these antibodies were further classified based on their ability to fix c1q. Thirty percent of patients had antibodies against denatured HLA class I, II, or MICA antigens. Among them, 8.5% and 21.5% of all patients had c1q-fixing and non c1q-fixing antibodies respectively. There was no significant difference on graft survival between patients with or without antibodies against denatured HLA/MICA. However, when these antibodies were further classified according to their ability to fix c1q, patients with c1q-fixing antibodies had a significantly lower graft survival rate than patients without antibodies or patients with non c1q-fixing antibodies (p=0.008). In 169 patients who lost renal grafts, 44% of them had c1q-fixing antibodies against denatured HLA/MICA antigens, which was significantly higher than that in patients with functioning renal transplants (25%, pantibodies were more significantly associated with graft failure caused by AMR (72.73%) or mixed AMR/CMR (61.9%) as compared to failure due to CMR (35.3%) or other causes (39.2%) (p=0.026). Transplant recipients had antibodies against denatured HLA class I, II, and MICA antigens. However, only c1q-fixing antibodies were associated with graft failure which was related to antibody mediated rejection. Copyright © 2015 Elsevier Inc. All rights reserved.

  14. Orbital magnetism in ensembles of ballistic billiards

    International Nuclear Information System (INIS)

    Ullmo, D.; Richter, K.; Jalabert, R.A.

    1993-01-01

    The magnetic response of ensembles of small two-dimensional structures at finite temperatures is calculated. Using semiclassical methods and numerical calculation it is demonstrated that only short classical trajectories are relevant. The magnetic susceptibility is enhanced in regular systems, where these trajectories appear in families. For ensembles of squares large paramagnetic susceptibility is obtained, in good agreement with recent measurements in the ballistic regime. (authors). 20 refs., 2 figs

  15. Multivariate localization methods for ensemble Kalman filtering

    OpenAIRE

    S. Roh; M. Jun; I. Szunyogh; M. G. Genton

    2015-01-01

    In ensemble Kalman filtering (EnKF), the small number of ensemble members that is feasible to use in a practical data assimilation application leads to sampling variability of the estimates of the background error covariances. The standard approach to reducing the effects of this sampling variability, which has also been found to be highly efficient in improving the performance of EnKF, is the localization of the estimates of the covariances. One family of ...

  16. Impacts of calibration strategies and ensemble methods on ensemble flood forecasting over Lanjiang basin, Southeast China

    Science.gov (United States)

    Liu, Li; Xu, Yue-Ping

    2017-04-01

    Ensemble flood forecasting driven by numerical weather prediction products is becoming more commonly used in operational flood forecasting applications.In this study, a hydrological ensemble flood forecasting system based on Variable Infiltration Capacity (VIC) model and quantitative precipitation forecasts from TIGGE dataset is constructed for Lanjiang Basin, Southeast China. The impacts of calibration strategies and ensemble methods on the performance of the system are then evaluated.The hydrological model is optimized by parallel programmed ɛ-NSGAII multi-objective algorithm and two respectively parameterized models are determined to simulate daily flows and peak flows coupled with a modular approach.The results indicatethat the ɛ-NSGAII algorithm permits more efficient optimization and rational determination on parameter setting.It is demonstrated that the multimodel ensemble streamflow mean have better skills than the best singlemodel ensemble mean (ECMWF) and the multimodel ensembles weighted on members and skill scores outperform other multimodel ensembles. For typical flood event, it is proved that the flood can be predicted 3-4 days in advance, but the flows in rising limb can be captured with only 1-2 days ahead due to the flash feature. With respect to peak flows selected by Peaks Over Threshold approach, the ensemble means from either singlemodel or multimodels are generally underestimated as the extreme values are smoothed out by ensemble process.

  17. Towards a GME ensemble forecasting system: Ensemble initialization using the breeding technique

    Directory of Open Access Journals (Sweden)

    Jan D. Keller

    2008-12-01

    Full Text Available The quantitative forecast of precipitation requires a probabilistic background particularly with regard to forecast lead times of more than 3 days. As only ensemble simulations can provide useful information of the underlying probability density function, we built a new ensemble forecasting system (GME-EFS based on the GME model of the German Meteorological Service (DWD. For the generation of appropriate initial ensemble perturbations we chose the breeding technique developed by Toth and Kalnay (1993, 1997, which develops perturbations by estimating the regions of largest model error induced uncertainty. This method is applied and tested in the framework of quasi-operational forecasts for a three month period in 2007. The performance of the resulting ensemble forecasts are compared to the operational ensemble prediction systems ECMWF EPS and NCEP GFS by means of ensemble spread of free atmosphere parameters (geopotential and temperature and ensemble skill of precipitation forecasting. This comparison indicates that the GME ensemble forecasting system (GME-EFS provides reasonable forecasts with spread skill score comparable to that of the NCEP GFS. An analysis with the continuous ranked probability score exhibits a lack of resolution for the GME forecasts compared to the operational ensembles. However, with significant enhancements during the 3 month test period, the first results of our work with the GME-EFS indicate possibilities for further development as well as the potential for later operational usage.

  18. Conductor gestures influence evaluations of ensemble performance.

    Science.gov (United States)

    Morrison, Steven J; Price, Harry E; Smedley, Eric M; Meals, Cory D

    2014-01-01

    Previous research has found that listener evaluations of ensemble performances vary depending on the expressivity of the conductor's gestures, even when performances are otherwise identical. It was the purpose of the present study to test whether this effect of visual information was evident in the evaluation of specific aspects of ensemble performance: articulation and dynamics. We constructed a set of 32 music performances that combined auditory and visual information and were designed to feature a high degree of contrast along one of two target characteristics: articulation and dynamics. We paired each of four music excerpts recorded by a chamber ensemble in both a high- and low-contrast condition with video of four conductors demonstrating high- and low-contrast gesture specifically appropriate to either articulation or dynamics. Using one of two equivalent test forms, college music majors and non-majors (N = 285) viewed sixteen 30 s performances and evaluated the quality of the ensemble's articulation, dynamics, technique, and tempo along with overall expressivity. Results showed significantly higher evaluations for performances featuring high rather than low conducting expressivity regardless of the ensemble's performance quality. Evaluations for both articulation and dynamics were strongly and positively correlated with evaluations of overall ensemble expressivity.

  19. Cluster perturbation theory for calculation of electronic properties of ensembles of metal nanoclusters

    Science.gov (United States)

    Zhumagulov, Yaroslav V.; Krasavin, Andrey V.; Kashurnikov, Vladimir A.

    2018-05-01

    The method is developed for calculation of electronic properties of an ensemble of metal nanoclusters with the use of cluster perturbation theory. This method is applied to the system of gold nanoclusters. The Greens function of single nanocluster is obtained by ab initio calculations within the framework of the density functional theory, and then is used in Dyson equation to group nanoclusters together and to compute the Greens function as well as the electron density of states of the whole ensemble. The transition from insulator state of a single nanocluster to metallic state of bulk gold is observed.

  20. Rotationally invariant family of Levy-like random matrix ensembles

    International Nuclear Information System (INIS)

    Choi, Jinmyung; Muttalib, K A

    2009-01-01

    We introduce a family of rotationally invariant random matrix ensembles characterized by a parameter λ. While λ = 1 corresponds to well-known critical ensembles, we show that λ ≠ 1 describes 'Levy-like' ensembles, characterized by power-law eigenvalue densities. For λ > 1 the density is bounded, as in Gaussian ensembles, but λ < 1 describes ensembles characterized by densities with long tails. In particular, the model allows us to evaluate, in terms of a novel family of orthogonal polynomials, the eigenvalue correlations for Levy-like ensembles. These correlations differ qualitatively from those in either the Gaussian or the critical ensembles. (fast track communication)

  1. Ensemble Solar Forecasting Statistical Quantification and Sensitivity Analysis: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Cheung, WanYin; Zhang, Jie; Florita, Anthony; Hodge, Bri-Mathias; Lu, Siyuan; Hamann, Hendrik F.; Sun, Qian; Lehman, Brad

    2015-12-08

    Uncertainties associated with solar forecasts present challenges to maintain grid reliability, especially at high solar penetrations. This study aims to quantify the errors associated with the day-ahead solar forecast parameters and the theoretical solar power output for a 51-kW solar power plant in a utility area in the state of Vermont, U.S. Forecasts were generated by three numerical weather prediction (NWP) models, including the Rapid Refresh, the High Resolution Rapid Refresh, and the North American Model, and a machine-learning ensemble model. A photovoltaic (PV) performance model was adopted to calculate theoretical solar power generation using the forecast parameters (e.g., irradiance, cell temperature, and wind speed). Errors of the power outputs were quantified using statistical moments and a suite of metrics, such as the normalized root mean squared error (NRMSE). In addition, the PV model's sensitivity to different forecast parameters was quantified and analyzed. Results showed that the ensemble model yielded forecasts in all parameters with the smallest NRMSE. The NRMSE of solar irradiance forecasts of the ensemble NWP model was reduced by 28.10% compared to the best of the three NWP models. Further, the sensitivity analysis indicated that the errors of the forecasted cell temperature attributed only approximately 0.12% to the NRMSE of the power output as opposed to 7.44% from the forecasted solar irradiance.

  2. Harmony Search Based Parameter Ensemble Adaptation for Differential Evolution

    Directory of Open Access Journals (Sweden)

    Rammohan Mallipeddi

    2013-01-01

    Full Text Available In differential evolution (DE algorithm, depending on the characteristics of the problem at hand and the available computational resources, different strategies combined with a different set of parameters may be effective. In addition, a single, well-tuned combination of strategies and parameters may not guarantee optimal performance because different strategies combined with different parameter settings can be appropriate during different stages of the evolution. Therefore, various adaptive/self-adaptive techniques have been proposed to adapt the DE strategies and parameters during the course of evolution. In this paper, we propose a new parameter adaptation technique for DE based on ensemble approach and harmony search algorithm (HS. In the proposed method, an ensemble of parameters is randomly sampled which form the initial harmony memory. The parameter ensemble evolves during the course of the optimization process by HS algorithm. Each parameter combination in the harmony memory is evaluated by testing them on the DE population. The performance of the proposed adaptation method is evaluated using two recently proposed strategies (DE/current-to-pbest/bin and DE/current-to-gr_best/bin as basic DE frameworks. Numerical results demonstrate the effectiveness of the proposed adaptation technique compared to the state-of-the-art DE based algorithms on a set of challenging test problems (CEC 2005.

  3. Ensemble forecasting of potential habitat for three invasive fishes

    Science.gov (United States)

    Poulos, Helen M.; Chernoff, Barry; Fuller, Pam L.; Butman, David

    2012-01-01

    Aquatic invasive species pose major ecological and economic threats to aquatic ecosystems worldwide via displacement, predation, or hybridization with native species and the alteration of aquatic habitats and hydrologic cycles. Modeling the habitat suitability of alien aquatic species through spatially explicit mapping is an increasingly important risk assessment tool. Habitat modeling also facilitates identification of key environmental variables influencing invasive species distributions. We compared four modeling methods to predict the potential continental United States distributions of northern snakehead Channa argus (Cantor, 1842), round goby Neogobius melanostomus (Pallas, 1814), and silver carp Hypophthalmichthys molitrix (Valenciennes, 1844) using maximum entropy (Maxent), the genetic algorithm for rule set production (GARP), DOMAIN, and support vector machines (SVM). We used inventory records from the USGS Nonindigenous Aquatic Species Database and a geographic information system of 20 climatic and environmental variables to generate individual and ensemble distribution maps for each species. The ensemble maps from our study performed as well as or better than all of the individual models except Maxent. The ensemble and Maxent models produced significantly higher accuracy individual maps than GARP, one-class SVMs, or DOMAIN. The key environmental predictor variables in the individual models were consistent with the tolerances of each species. Results from this study provide insights into which locations and environmental conditions may promote the future spread of invasive fish in the US.

  4. Thermodynamics and kinetics of a molecular motor ensemble.

    Science.gov (United States)

    Baker, J E; Thomas, D D

    2000-10-01

    If, contrary to conventional models of muscle, it is assumed that molecular forces equilibrate among rather than within molecular motors, an equation of state and an expression for energy output can be obtained for a near-equilibrium, coworking ensemble of molecular motors. These equations predict clear, testable relationships between motor structure, motor biochemistry, and ensemble motor function, and we discuss these relationships in the context of various experimental studies. In this model, net work by molecular motors is performed with the relaxation of a near-equilibrium intermediate step in a motor-catalyzed reaction. The free energy available for work is localized to this step, and the rate at which this free energy is transferred to work is accelerated by the free energy of a motor-catalyzed reaction. This thermodynamic model implicitly deals with a motile cell system as a dynamic network (not a rigid lattice) of molecular motors within which the mechanochemistry of one motor influences and is influenced by the mechanochemistry of other motors in the ensemble.

  5. Internal Spin Control, Squeezing and Decoherence in Ensembles of Alkali Atomic Spins

    Science.gov (United States)

    Norris, Leigh Morgan

    Large atomic ensembles interacting with light are one of the most promising platforms for quantum information processing. In the past decade, novel applications for these systems have emerged in quantum communication, quantum computing, and metrology. Essential to all of these applications is the controllability of the atomic ensemble, which is facilitated by a strong coupling between the atoms and light. Non-classical spin squeezed states are a crucial step in attaining greater ensemble control. The degree of entanglement present in these states, furthermore, serves as a benchmark for the strength of the atom-light interaction. Outside the broader context of quantum information processing with atomic ensembles, spin squeezed states have applications in metrology, where their quantum correlations can be harnessed to improve the precision of magnetometers and atomic clocks. This dissertation focuses upon the production of spin squeezed states in large ensembles of cold trapped alkali atoms interacting with optical fields. While most treatments of spin squeezing consider only the case in which the ensemble is composed of two level systems or qubits, we utilize the entire ground manifold of an alkali atom with hyperfine spin f greater than or equal to 1/2, a qudit. Spin squeezing requires non-classical correlations between the constituent atomic spins, which are generated through the atoms' collective coupling to the light. Either through measurement or multiple interactions with the atoms, the light mediates an entangling interaction that produces quantum correlations. Because the spin squeezing treated in this dissertation ultimately originates from the coupling between the light and atoms, conventional approaches of improving this squeezing have focused on increasing the optical density of the ensemble. The greater number of internal degrees of freedom and the controllability of the spin-f ground hyperfine manifold enable novel methods of enhancing squeezing. In

  6. Implementation of single qubit in QD ensembles

    International Nuclear Information System (INIS)

    Alegre, T.P. Mayer

    2004-01-01

    Full text: During the last decades the semiconductor industry has achieved the production of exponentially shrinking components. This fact points to fundamental limits of integration, making computation with single atoms or particles like an electron an ultimate goal. To get to this limit, quantum systems in solid state have to be manipulated in a controllable fashion. The assessment of quantum degrees of freedom for information processing may allow exponentially faster performance for certain classes of problems. The essential aspect to be explored in quantum information processing resides in the superposition of states that allows resources such as entangled states to be envisaged. The quest for the optimal system to host a quantum variable that is sufficiently isolated from the environment encompasses implementations spanning optical, atomic, molecular and solid state systems. In the solid state, a variety of proposals have come forth, each one having its own advantages and disadvantages. The main conclusion from these e efforts is that there is no decisive technology upon which quantum information devices will be built. Self-assembled quantum dots (SAQDs or QDs), can be grown with size uniformity that enables the observation of single electron loading events. They can in turn be used to controllably trap single electrons into discrete levels, atom-like, with their corresponding shells. Hund's rules and Pauli exclusion principle are observed in these nanostructures and are key in allowing and preserving a particular quantum state. Provided that one can trap one electron in a QD ensemble, the corresponding spin can be manipulated by an external magnetic field by either conventional Electron Spin Resonance (ESR) techniques or g-tensor modulation resonance (g-TMR). By analogy with Nuclear Magnetic Resonance, single qubit operations are proposed, which at some point in time should be scaled, provided that spin-spin interactions can be controlled. Read out can be

  7. Disease-associated mutations that alter the RNA structural ensemble.

    Directory of Open Access Journals (Sweden)

    Matthew Halvorsen

    2010-08-01

    Full Text Available Genome-wide association studies (GWAS often identify disease-associated mutations in intergenic and non-coding regions of the genome. Given the high percentage of the human genome that is transcribed, we postulate that for some observed associations the disease phenotype is caused by a structural rearrangement in a regulatory region of the RNA transcript. To identify such mutations, we have performed a genome-wide analysis of all known disease-associated Single Nucleotide Polymorphisms (SNPs from the Human Gene Mutation Database (HGMD that map to the untranslated regions (UTRs of a gene. Rather than using minimum free energy approaches (e.g. mFold, we use a partition function calculation that takes into consideration the ensemble of possible RNA conformations for a given sequence. We identified in the human genome disease-associated SNPs that significantly alter the global conformation of the UTR to which they map. For six disease-states (Hyperferritinemia Cataract Syndrome, beta-Thalassemia, Cartilage-Hair Hypoplasia, Retinoblastoma, Chronic Obstructive Pulmonary Disease (COPD, and Hypertension, we identified multiple SNPs in UTRs that alter the mRNA structural ensemble of the associated genes. Using a Boltzmann sampling procedure for sub-optimal RNA structures, we are able to characterize and visualize the nature of the conformational changes induced by the disease-associated mutations in the structural ensemble. We observe in several cases (specifically the 5' UTRs of FTL and RB1 SNP-induced conformational changes analogous to those observed in bacterial regulatory Riboswitches when specific ligands bind. We propose that the UTR and SNP combinations we identify constitute a "RiboSNitch," that is a regulatory RNA in which a specific SNP has a structural consequence that results in a disease phenotype. Our SNPfold algorithm can help identify RiboSNitches by leveraging GWAS data and an analysis of the mRNA structural ensemble.

  8. Fluctuations in a quasi-stationary shallow cumulus cloud ensemble

    Directory of Open Access Journals (Sweden)

    M. Sakradzija

    2015-01-01

    Full Text Available We propose an approach to stochastic parameterisation of shallow cumulus clouds to represent the convective variability and its dependence on the model resolution. To collect information about the individual cloud lifecycles and the cloud ensemble as a whole, we employ a large eddy simulation (LES model and a cloud tracking algorithm, followed by conditional sampling of clouds at the cloud-base level. In the case of a shallow cumulus ensemble, the cloud-base mass flux distribution is bimodal, due to the different shallow cloud subtypes, active and passive clouds. Each distribution mode can be approximated using a Weibull distribution, which is a generalisation of exponential distribution by accounting for the change in distribution shape due to the diversity of cloud lifecycles. The exponential distribution of cloud mass flux previously suggested for deep convection parameterisation is a special case of the Weibull distribution, which opens a way towards unification of the statistical convective ensemble formalism of shallow and deep cumulus clouds. Based on the empirical and theoretical findings, a stochastic model has been developed to simulate a shallow convective cloud ensemble. It is formulated as a compound random process, with the number of convective elements drawn from a Poisson distribution, and the cloud mass flux sampled from a mixed Weibull distribution. Convective memory is accounted for through the explicit cloud lifecycles, making the model formulation consistent with the choice of the Weibull cloud mass flux distribution function. The memory of individual shallow clouds is required to capture the correct convective variability. The resulting distribution of the subgrid convective states in the considered shallow cumulus case is scale-adaptive – the smaller the grid size, the broader the distribution.

  9. Unravelling the hydrophobicity of urea in water using thermodiffusion: implications for protein denaturation.

    Science.gov (United States)

    Niether, Doreen; Di Lecce, Silvia; Bresme, Fernando; Wiegand, Simone

    2018-01-03

    Urea is widely used as a protein denaturant in aqueous solutions. Experimental and computer simulation studies have shown that it dissolves in water almost ideally at high concentrations, introducing little disruption in the water hydrogen bonded structure. However, at concentrations of the order of 5 M or higher, urea induces denaturation in a wide range of proteins. The origin of this behaviour is not completely understood, but it is believed to stem from a balance between urea-protein and urea-water interactions, with urea becoming possibly hydrophobic at a specific concentration range. The small changes observed in the water structure make it difficult to connect the denaturation effects to the solvation properties. Here we show that the exquisite sensitivity of thermodiffusion to solute-water interactions allows the identification of the onset of hydrophobicity of urea-water mixtures. The hydrophobic behaviour is reflected in a sign reversal of the temperature dependent slope of the Soret coefficient, which is observed, both in experiments and non-equilibrium computer simulations at ∼5 M concentration of urea in water. This concentration regime corresponds to the one where abrupt changes in the denaturation of proteins are commonly observed. We show that the onset of hydrophobicity is intrinsically connected to the urea-water interactions. Our results allow us to identify correlations between the Soret coefficient and the partition coefficient, log P, hence establishing the thermodiffusion technique as a powerful approach to study hydrophobicity.

  10. Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison

    Energy Technology Data Exchange (ETDEWEB)

    Dahlen, Oda, E-mail: oda.dahlen@ntnu.no; Erp, Titus S. van, E-mail: titus.van.erp@ntnu.no [Department of Chemistry, Norwegian University of Science and Technology (NTNU), Høgskoleringen 5, Realfagbygget D3-117 7491 Trondheim (Norway)

    2015-06-21

    Using rare event simulation techniques, we calculated DNA denaturation rate constants for a range of sequences and temperatures for the Peyrard-Bishop-Dauxois (PBD) model with two different parameter sets. We studied a larger variety of sequences compared to previous studies that only consider DNA homopolymers and DNA sequences containing an equal amount of weak AT- and strong GC-base pairs. Our results show that, contrary to previous findings, an even distribution of the strong GC-base pairs does not always result in the fastest possible denaturation. In addition, we applied an adaptation of the PBD model to study hairpin denaturation for which experimental data are available. This is the first quantitative study in which dynamical results from the mesoscopic PBD model have been compared with experiments. Our results show that present parameterized models, although giving good results regarding thermodynamic properties, overestimate denaturation rates by orders of magnitude. We believe that our dynamical approach is, therefore, an important tool for verifying DNA models and for developing next generation models that have higher predictive power than present ones.

  11. Resistance to DNA denaturation in irradiated Chinese hamster V79 fibroblasts is linked to cell shape

    International Nuclear Information System (INIS)

    Olive, P.L.; Vanderbyl, S.; MacPhail, S.H.

    1991-01-01

    Exponentially growing Chinese hamster V79-171b lung fibroblasts seeded at high density on plastic (approximately 7 x 10(3) cells/cm2) flatten, elongate, and produce significant amounts of extracellular fibronectin. When lysed in weak alkali/high salt, the rate of DNA denaturation following exposure to ionizing radiation is exponential. Conversely, cells plated at low density (approximately 7 x 10(2) cells/cm2) on plastic are more rounded 24 h later, produce little extracellular fibronectin, and display unusual DNA denaturation kinetics after X-irradiation. DNA in these cells resists denaturation, as though constraints to DNA unwinding have developed. Cell doubling time and distribution of cells in the growth cycle are identical for both high and low density cultures as is cell survival in response to radiation damage. The connection between DNA conformation and cell shape was examined further in low density cultures grown in conditioned medium. Under these conditions, cells at low density were able to elongate, and DNA denaturation of low density cultures was identical to that of high density cultures. Conversely, cytochalasin D, which interferes with actin polymerization causing cells to round up and release fibronectin, allowed development of constraints in high density cultures. These results suggest that DNA conformation is sensitive to changes in cell shape which result when cells are grown in different environments. However, these changes in DNA conformation detected by the DNA unwinding assay do not appear to play a direct role in radiation-induced cell killing

  12. 27 CFR 20.178 - Marks and brands on containers of specially denatured spirits.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Marks and brands on... Dealers § 20.178 Marks and brands on containers of specially denatured spirits. (a) Required marks. Each... officer, or (2) Consist of a brand name, or consist of caution notices, or consist of other material...

  13. Isoenergic modification of whey protein structure by denaturation and crosslinking using transglutaminase

    DEFF Research Database (Denmark)

    Stender, Emil G. P.; Koutina, Glykeria; Almdal, Kristoffer

    2018-01-01

    Transglutaminase (TG) catalyzes formation of covalent bonds between lysine and glutamine side chains and has applications in manipulation of food structure. Physical properties of a whey protein mixture (SPC) denatured either at elevated pH or by heat-treatment and followed by TG catalyzed...

  14. [Inactivating Effect of Heat-Denatured Lysozyme on Murine Norovirus in Bread Fillings].

    Science.gov (United States)

    Takahashi, Michiko; Yasuda, Yuka; Takahashi, Hajime; Takeuchi, Akira; Kuda, Takashi; Kimura, Bon

    2018-01-01

    In this study, we investigated the viability of murine norovirus strain 1 (MNV-1), a surrogate for human norovirus, in bread fillings used for making stuffed buns and pastries. The inactivating effect of heat-denatured lysozyme, which was recently reported to have an antiviral effect, on MNV-1 contaminating the bread fillings was also examined. MNV-1 was inoculated into two types of fillings (chocolate cream, marmalade jam) at 4.5 log PFU/g, and the bread fillings were stored at 4℃ for 5 days. MNV-1 remained viable in the bread fillings during storage. However, addition of 1% heat-denatured lysozyme to the fillings resulted in a decrease of MNV-1 infectivity immediately after inoculation, in both fillings. On the fifth day of storage, MNV-1 infectivity was decreased by 1.2 log PFU/g in chocolate cream and by 0.9 log PFU/g in marmalade jam. Although the mechanism underlying the anti-norovirus effect of heat-denatured lysozyme has not been clarified, our results suggest that heat-denatured lysozyme can be used as an inactivating agent against norovirus in bread fillings.

  15. Improvement of fragment and primer selection for mutation detection by denaturing gradient gel electrophoresis

    NARCIS (Netherlands)

    Wu, Y; Hayes, VM; Osinga, J; Mulder, IM; Looman, MWG; Buys, CHCM; Hofstra, RMW

    1998-01-01

    Denaturing gradient gel electrophoresis (DGGE) is one of the most powerful methods for mutation detection currently available. For successful application the appropriate selection of PCR fragments and PCR primers is crucial. The sequence of interest should always be within the domain with the lowest

  16. Comparative analyses of amplicon migration behavior in differing denaturing gradient gel electrophoresis (DGGE) systems

    Science.gov (United States)

    Thornhill, D. J.; Kemp, D. W.; Sampayo, E. M.; Schmidt, G. W.

    2010-03-01

    Denaturing gradient gel electrophoresis (DGGE) is commonly utilized to identify and quantify microbial diversity, but the conditions required for different electrophoretic systems to yield equivalent results and optimal resolution have not been assessed. Herein, the influence of different DGGE system configuration parameters on microbial diversity estimates was tested using Symbiodinium, a group of marine eukaryotic microbes that are important constituents of coral reef ecosystems. To accomplish this, bacterial clone libraries were constructed and sequenced from cultured isolates of Symbiodinium for the ribosomal DNA internal transcribed spacer 2 (ITS2) region. From these, 15 clones were subjected to PCR with a GC clamped primer set for DGGE analyses. Migration behaviors of the resulting amplicons were analyzed using a range of conditions, including variation in the composition of the denaturing gradient, electrophoresis time, and applied voltage. All tests were conducted in parallel on two commercial DGGE systems, a C.B.S. Scientific DGGE-2001, and the Bio-Rad DCode system. In this context, identical nucleotide fragments exhibited differing migration behaviors depending on the model of apparatus utilized, with fragments denaturing at a lower gradient concentration and applied voltage on the Bio-Rad DCode system than on the C.B.S. Scientific DGGE-2001 system. Although equivalent PCR-DGGE profiles could be achieved with both brands of DGGE system, the composition of the denaturing gradient and application of electrophoresis time × voltage must be appropriately optimized to achieve congruent results across platforms.

  17. Urea and Guanidinium Induced Denaturation of a Trp-Cage Miniprotein

    Czech Academy of Sciences Publication Activity Database

    Heyda, Jan; Kožíšek, Milan; Bednárová, Lucie; Thompson, G.; Konvalinka, Jan; Vondrášek, Jiří; Jungwirth, Pavel

    2011-01-01

    Roč. 115, č. 28 (2011), s. 8910-8924 ISSN 1520-6106 R&D Projects: GA MŠk LC512; GA ČR GA203/08/0114 Institutional research plan: CEZ:AV0Z40550506 Keywords : trp-cage denaturation * urea * guanidinium * molecular dynamics Subject RIV: CC - Organic Chemistry Impact factor: 3.696, year: 2011

  18. A Role For Ca 2+ in the Thermal and Urea Denaturation of ...

    African Journals Online (AJOL)

    Giant African snail (Achatina achatina) becomes dormant (aestivate) under harsh environmental conditions like dry seasons. During this period the animal accumulates urea and is faced with thermal death. The stability towards thermal and urea denaturation of haemocyanin from aestivating and nonaestivating A. achatina ...

  19. Kinetic evidence for a two-stage mechanism of protein denaturation by guanidinium chloride.

    Science.gov (United States)

    Jha, Santosh Kumar; Marqusee, Susan

    2014-04-01

    Dry molten globular (DMG) intermediates, an expanded form of the native protein with a dry core, have been observed during denaturant-induced unfolding of many proteins. These observations are counterintuitive because traditional models of chemical denaturation rely on changes in solvent-accessible surface area, and there is no notable change in solvent-accessible surface area during the formation of the DMG. Here we show, using multisite fluorescence resonance energy transfer, far-UV CD, and kinetic thiol-labeling experiments, that the guanidinium chloride (GdmCl)-induced unfolding of RNase H also begins with the formation of the DMG. Population of the DMG occurs within the 5-ms dead time of our measurements. We observe that the size and/or population of the DMG is linearly dependent on [GdmCl], although not as strongly as the second and major step of unfolding, which is accompanied by core solvation and global unfolding. This rapid GdmCl-dependent population of the DMG indicates that GdmCl can interact with the protein before disrupting the hydrophobic core. These results imply that the effect of chemical denaturants cannot be interpreted solely as a disruption of the hydrophobic effect and strongly support recent computational studies, which hypothesize that chemical denaturants first interact directly with the protein surface before completely unfolding the protein in the second step (direct interaction mechanism).

  20. Ensemble data assimilation in the Red Sea: sensitivity to ensemble selection and atmospheric forcing

    KAUST Repository

    Toye, Habib

    2017-05-26

    We present our efforts to build an ensemble data assimilation and forecasting system for the Red Sea. The system consists of the high-resolution Massachusetts Institute of Technology general circulation model (MITgcm) to simulate ocean circulation and of the Data Research Testbed (DART) for ensemble data assimilation. DART has been configured to integrate all members of an ensemble adjustment Kalman filter (EAKF) in parallel, based on which we adapted the ensemble operations in DART to use an invariant ensemble, i.e., an ensemble Optimal Interpolation (EnOI) algorithm. This approach requires only single forward model integration in the forecast step and therefore saves substantial computational cost. To deal with the strong seasonal variability of the Red Sea, the EnOI ensemble is then seasonally selected from a climatology of long-term model outputs. Observations of remote sensing sea surface height (SSH) and sea surface temperature (SST) are assimilated every 3 days. Real-time atmospheric fields from the National Center for Environmental Prediction (NCEP) and the European Center for Medium-Range Weather Forecasts (ECMWF) are used as forcing in different assimilation experiments. We investigate the behaviors of the EAKF and (seasonal-) EnOI and compare their performances for assimilating and forecasting the circulation of the Red Sea. We further assess the sensitivity of the assimilation system to various filtering parameters (ensemble size, inflation) and atmospheric forcing.

  1. Modeling Dynamic Systems with Efficient Ensembles of Process-Based Models.

    Directory of Open Access Journals (Sweden)

    Nikola Simidjievski

    Full Text Available Ensembles are a well established machine learning paradigm, leading to accurate and robust models, predominantly applied to predictive modeling tasks. Ensemble models comprise a finite set of diverse predictive models whose combined output is expected to yield an improved predictive performance as compared to an individual model. In this paper, we propose a new method for learning ensembles of process-based models of dynamic systems. The process-based modeling paradigm employs domain-specific knowledge to automatically learn models of dynamic systems from time-series observational data. Previous work has shown that ensembles based on sampling observational data (i.e., bagging and boosting, significantly improve predictive performance of process-based models. However, this improvement comes at the cost of a substantial increase of the computational time needed for learning. To address this problem, the paper proposes a method that aims at efficiently learning ensembles of process-based models, while maintaining their accurate long-term predictive performance. This is achieved by constructing ensembles with sampling domain-specific knowledge instead of sampling data. We apply the proposed method to and evaluate its performance on a set of problems of automated predictive modeling in three lake ecosystems using a library of process-based knowledge for modeling population dynamics. The experimental results identify the optimal design decisions regarding the learning algorithm. The results also show that the proposed ensembles yield significantly more accurate predictions of population dynamics as compared to individual process-based models. Finally, while their predictive performance is comparable to the one of ensembles obtained with the state-of-the-art methods of bagging and boosting, they are substantially more efficient.

  2. Application of denaturing high-performance liquid chromatography for monitoring sulfate-reducing bacteria in oil fields.

    Science.gov (United States)

    Priha, Outi; Nyyssönen, Mari; Bomberg, Malin; Laitila, Arja; Simell, Jaakko; Kapanen, Anu; Juvonen, Riikka

    2013-09-01

    Sulfate-reducing bacteria (SRB) participate in microbially induced corrosion (MIC) of equipment and H2S-driven reservoir souring in oil field sites. Successful management of industrial processes requires methods that allow robust monitoring of microbial communities. This study investigated the applicability of denaturing high-performance liquid chromatography (DHPLC) targeting the dissimilatory sulfite reductase ß-subunit (dsrB) gene for monitoring SRB communities in oil field samples from the North Sea, the United States, and Brazil. Fifteen of the 28 screened samples gave a positive result in real-time PCR assays, containing 9 × 10(1) to 6 × 10(5) dsrB gene copies ml(-1). DHPLC and denaturing gradient gel electrophoresis (DGGE) community profiles of the PCR-positive samples shared an overall similarity; both methods revealed the same samples to have the lowest and highest diversity. The SRB communities were diverse, and different dsrB compositions were detected at different geographical locations. The identified dsrB gene sequences belonged to several phylogenetic groups, such as Desulfovibrio, Desulfococcus, Desulfomicrobium, Desulfobulbus, Desulfotignum, Desulfonatronovibrio, and Desulfonauticus. DHPLC showed an advantage over DGGE in that the community profiles were very reproducible from run to run, and the resolved gene fragments could be collected using an automated fraction collector and sequenced without a further purification step. DGGE, on the other hand, included casting of gradient gels, and several rounds of rerunning, excising, and reamplification of bands were needed for successful sequencing. In summary, DHPLC proved to be a suitable tool for routine monitoring of the diversity of SRB communities in oil field samples.

  3. Interaction of ATP with acid-denatured cytochrome c via coupled folding-binding mechanism

    International Nuclear Information System (INIS)

    Ahluwalia, Unnati; Deep, Shashank

    2012-01-01

    Highlights: ► Interaction between ATP and cyt c takes place via coupled binding–folding mechanism. ► Binding of ATP to cyt c is endothermic. ► GTP and CTP induce similar level of helicity in acid-denatured cyt c as with ATP. ► Compactness induced by ATP is far greater than ADP or AMP. - Abstract: The non-native conformations of the cytochrome c (cyt c) are believed to play key roles in a number of physiological processes. Nucleotides are supposed to act as allosteric effectors in these processes by regulating structural transitions among different conformations of cyt c. To understand the interaction between acid denatured cytochrome c and nucleotides, spectroscopic and calorimetric techniques were utilized to observe the structural features of the induced conformation and the energetics of interaction of acid denatured cyt c with different nucleotides. Structure induction in the acid denatured cyt c was observed on the addition of the ∼1 mM nucleotide tri-phosphates (ATP/GTP/CTP) at 25 °C, however, not in the presence of 1 mM nucleotide mono and diphosphates. ATP-bound cyt c at pH 2.0 is likely to have a conformation that has intact α-helical domain. However, Met80-Fe(III) axial bond is still ruptured. Observed thermodynamics reflect interaction between nucleotide and cyt c via coupled binding–folding mechanism. DSC data suggest the preferential binding of the ATP to the folded conformation with respect to the acid denatured cyt c. ITC data indicate that the exothermic folding of cyt c was accompanied by endothermic binding of ATP to cyt c.

  4. Optimized expanded ensembles for simulations involving molecular insertions and deletions. II. Open systems

    Science.gov (United States)

    Escobedo, Fernando A.

    2007-11-01

    In the Grand Canonical, osmotic, and Gibbs ensembles, chemical potential equilibrium is attained via transfers of molecules between the system and either a reservoir or another subsystem. In this work, the expanded ensemble (EXE) methods described in part I [F. A. Escobedo and F. J. Martínez-Veracoechea, J. Chem. Phys. 127, 174103 (2007)] of this series are extended to these ensembles to overcome the difficulties associated with implementing such whole-molecule transfers. In EXE, such moves occur via a target molecule that undergoes transitions through a number of intermediate coupling states. To minimize the tunneling time between the fully coupled and fully decoupled states, the intermediate states could be either: (i) sampled with an optimal frequency distribution (the sampling problem) or (ii) selected with an optimal spacing distribution (staging problem). The sampling issue is addressed by determining the biasing weights that would allow generating an optimal ensemble; discretized versions of this algorithm (well suited for small number of coupling stages) are also presented. The staging problem is addressed by selecting the intermediate stages in such a way that a flat histogram is the optimized ensemble. The validity of the advocated methods is demonstrated by their application to two model problems, the solvation of large hard spheres into a fluid of small and large spheres, and the vapor-liquid equilibrium of a chain system.

  5. The Hydrologic Ensemble Prediction Experiment (HEPEX)

    Science.gov (United States)

    Wood, A. W.; Thielen, J.; Pappenberger, F.; Schaake, J. C.; Hartman, R. K.

    2012-12-01

    The Hydrologic Ensemble Prediction Experiment was established in March, 2004, at a workshop hosted by the European Center for Medium Range Weather Forecasting (ECMWF). With support from the US National Weather Service (NWS) and the European Commission (EC), the HEPEX goal was to bring the international hydrological and meteorological communities together to advance the understanding and adoption of hydrological ensemble forecasts for decision support in emergency management and water resources sectors. The strategy to meet this goal includes meetings that connect the user, forecast producer and research communities to exchange ideas, data and methods; the coordination of experiments to address specific challenges; and the formation of testbeds to facilitate shared experimentation. HEPEX has organized about a dozen international workshops, as well as sessions at scientific meetings (including AMS, AGU and EGU) and special issues of scientific journals where workshop results have been published. Today, the HEPEX mission is to demonstrate the added value of hydrological ensemble prediction systems (HEPS) for emergency management and water resources sectors to make decisions that have important consequences for economy, public health, safety, and the environment. HEPEX is now organised around six major themes that represent core elements of a hydrologic ensemble prediction enterprise: input and pre-processing, ensemble techniques, data assimilation, post-processing, verification, and communication and use in decision making. This poster presents an overview of recent and planned HEPEX activities, highlighting case studies that exemplify the focus and objectives of HEPEX.

  6. Stochastic Approaches Within a High Resolution Rapid Refresh Ensemble

    Science.gov (United States)

    Jankov, I.

    2017-12-01

    It is well known that global and regional numerical weather prediction (NWP) ensemble systems are under-dispersive, producing unreliable and overconfident ensemble forecasts. Typical approaches to alleviate this problem include the use of multiple dynamic cores, multiple physics suite configurations, or a combination of the two. While these approaches may produce desirable results, they have practical and theoretical deficiencies and are more difficult and costly to maintain. An active area of research that promotes a more unified and sustainable system is the use of stochastic physics. Stochastic approaches include Stochastic Parameter Perturbations (SPP), Stochastic Kinetic Energy Backscatter (SKEB), and Stochastic Perturbation of Physics Tendencies (SPPT). The focus of this study is to assess model performance within a convection-permitting ensemble at 3-km grid spacing across the Contiguous United States (CONUS) using a variety of stochastic approaches. A single physics suite configuration based on the operational High-Resolution Rapid Refresh (HRRR) model was utilized and ensemble members produced by employing stochastic methods. Parameter perturbations (using SPP) for select fields were employed in the Rapid Update Cycle (RUC) land surface model (LSM) and Mellor-Yamada-Nakanishi-Niino (MYNN) Planetary Boundary Layer (PBL) schemes. Within MYNN, SPP was applied to sub-grid cloud fraction, mixing length, roughness length, mass fluxes and Prandtl number. In the RUC LSM, SPP was applied to hydraulic conductivity and tested perturbing soil moisture at initial time. First iterative testing was conducted to assess the initial performance of several configuration settings (e.g. variety of spatial and temporal de-correlation lengths). Upon selection of the most promising candidate configurations using SPP, a 10-day time period was run and more robust statistics were gathered. SKEB and SPPT were included in additional retrospective tests to assess the impact of using

  7. Understanding ensemble protein folding at atomic detail

    International Nuclear Information System (INIS)

    Wallin, Stefan; Shakhnovich, Eugene I

    2008-01-01

    Although far from routine, simulating the folding of specific short protein chains on the computer, at a detailed atomic level, is starting to become a reality. This remarkable progress, which has been made over the last decade or so, allows a fundamental aspect of the protein folding process to be addressed, namely its statistical nature. In order to make quantitative comparisons with experimental kinetic data a complete ensemble view of folding must be achieved, with key observables averaged over the large number of microscopically different folding trajectories available to a protein chain. Here we review recent advances in atomic-level protein folding simulations and the new insight provided by them into the protein folding process. An important element in understanding ensemble folding kinetics are methods for analyzing many separate folding trajectories, and we discuss techniques developed to condense the large amount of information contained in an ensemble of trajectories into a manageable picture of the folding process. (topical review)

  8. Lattice gauge theory in the microcanonical ensemble

    International Nuclear Information System (INIS)

    Callaway, D.J.E.; Rahman, A.

    1983-01-01

    The microcanonical-ensemble formulation of lattice gauge theory proposed recently is examined in detail. Expectation values in this new ensemble are determined by solving a large set of coupled ordinary differential equations, after the fashion of a molecular dynamics simulation. Following a brief review of the microcanonical ensemble, calculations are performed for the gauge groups U(1), SU(2), and SU(3). The results are compared and contrasted with standard methods of computation. Several advantages of the new formalism are noted. For example, no random numbers are required to update the system. Also, this update is performed in a simultaneous fashion. Thus the microcanonical method presumably adapts well to parallel processing techniques, especially when the p action is highly nonlocal (such as when fermions are included)

  9. Ensemble Network Architecture for Deep Reinforcement Learning

    Directory of Open Access Journals (Sweden)

    Xi-liang Chen

    2018-01-01

    Full Text Available The popular deep Q learning algorithm is known to be instability because of the Q-value’s shake and overestimation action values under certain conditions. These issues tend to adversely affect their performance. In this paper, we develop the ensemble network architecture for deep reinforcement learning which is based on value function approximation. The temporal ensemble stabilizes the training process by reducing the variance of target approximation error and the ensemble of target values reduces the overestimate and makes better performance by estimating more accurate Q-value. Our results show that this architecture leads to statistically significant better value evaluation and more stable and better performance on several classical control tasks at OpenAI Gym environment.

  10. Embedded random matrix ensembles in quantum physics

    CERN Document Server

    Kota, V K B

    2014-01-01

    Although used with increasing frequency in many branches of physics, random matrix ensembles are not always sufficiently specific to account for important features of the physical system at hand. One refinement which retains the basic stochastic approach but allows for such features consists in the use of embedded ensembles.  The present text is an exhaustive introduction to and survey of this important field. Starting with an easy-to-read introduction to general random matrix theory, the text then develops the necessary concepts from the beginning, accompanying the reader to the frontiers of present-day research. With some notable exceptions, to date these ensembles have primarily been applied in nuclear spectroscopy. A characteristic example is the use of a random two-body interaction in the framework of the nuclear shell model. Yet, topics in atomic physics, mesoscopic physics, quantum information science and statistical mechanics of isolated finite quantum systems can also be addressed using these ensemb...

  11. Can decadal climate predictions be improved by ocean ensemble dispersion filtering?

    Science.gov (United States)

    Kadow, C.; Illing, S.; Kröner, I.; Ulbrich, U.; Cubasch, U.

    2017-12-01

    Decadal predictions by Earth system models aim to capture the state and phase of the climate several years inadvance. Atmosphere-ocean interaction plays an important role for such climate forecasts. While short-termweather forecasts represent an initial value problem and long-term climate projections represent a boundarycondition problem, the decadal climate prediction falls in-between these two time scales. The ocean memorydue to its heat capacity holds big potential skill on the decadal scale. In recent years, more precise initializationtechniques of coupled Earth system models (incl. atmosphere and ocean) have improved decadal predictions.Ensembles are another important aspect. Applying slightly perturbed predictions results in an ensemble. Insteadof using and evaluating one prediction, but the whole ensemble or its ensemble average, improves a predictionsystem. However, climate models in general start losing the initialized signal and its predictive skill from oneforecast year to the next. Here we show that the climate prediction skill of an Earth system model can be improvedby a shift of the ocean state toward the ensemble mean of its individual members at seasonal intervals. Wefound that this procedure, called ensemble dispersion filter, results in more accurate results than the standarddecadal prediction. Global mean and regional temperature, precipitation, and winter cyclone predictions showan increased skill up to 5 years ahead. Furthermore, the novel technique outperforms predictions with largerensembles and higher resolution. Our results demonstrate how decadal climate predictions benefit from oceanensemble dispersion filtering toward the ensemble mean. This study is part of MiKlip (fona-miklip.de) - a major project on decadal climate prediction in Germany.We focus on the Max-Planck-Institute Earth System Model using the low-resolution version (MPI-ESM-LR) andMiKlip's basic initialization strategy as in 2017 published decadal climate forecast: http

  12. Limited-area short-range ensemble predictions targeted for heavy rain in Europe

    Directory of Open Access Journals (Sweden)

    K. Sattler

    2005-01-01

    Full Text Available Inherent uncertainties in short-range quantitative precipitation forecasts (QPF from the high-resolution, limited-area numerical weather prediction model DMI-HIRLAM (LAM are addressed using two different approaches to creating a small ensemble of LAM simulations, with focus on prediction of extreme rainfall events over European river basins. The first ensemble type is designed to represent uncertainty in the atmospheric state of the initial condition and at the lateral LAM boundaries. The global ensemble prediction system (EPS from ECMWF serves as host model to the LAM and provides the state perturbations, from which a small set of significant members is selected. The significance is estimated on the basis of accumulated precipitation over a target area of interest, which contains the river basin(s under consideration. The selected members provide the initial and boundary data for the ensemble integration in the LAM. A second ensemble approach tries to address a portion of the model-inherent uncertainty responsible for errors in the forecasted precipitation field by utilising different parameterisation schemes for condensation and convection in the LAM. Three periods around historical heavy rain events that caused or contributed to disastrous river flooding in Europe are used to study the performance of the LAM ensemble designs. The three cases exhibit different dynamic and synoptic characteristics and provide an indication of the ensemble qualities in different weather situations. Precipitation analyses from the Deutsche Wetterdienst (DWD are used as the verifying reference and a comparison of daily rainfall amounts is referred to the respective river basins of the historical cases.

  13. Cluster ensembles, quantization and the dilogarithm

    DEFF Research Database (Denmark)

    Fock, Vladimir; Goncharov, Alexander B.

    2009-01-01

    A cluster ensemble is a pair of positive spaces (i.e. varieties equipped with positive atlases), coming with an action of a symmetry group . The space is closely related to the spectrum of a cluster algebra [ 12 ]. The two spaces are related by a morphism . The space is equipped with a closed -form......, possibly degenerate, and the space has a Poisson structure. The map is compatible with these structures. The dilogarithm together with its motivic and quantum avatars plays a central role in the cluster ensemble structure. We define a non-commutative -deformation of the -space. When is a root of unity...

  14. Ensemble computing for the petroleum industry

    International Nuclear Information System (INIS)

    Annaratone, M.; Dossa, D.

    1995-01-01

    Computer downsizing is one of the most often used buzzwords in today's competitive business, and the petroleum industry is at the forefront of this revolution. Ensemble computing provides the key for computer downsizing with its first incarnation, i.e., workstation farms. This paper concerns the importance of increasing the productivity cycle and not just the execution time of a job. The authors introduce the concept of ensemble computing and workstation farms. The they discuss how different computing paradigms can be addressed by workstation farms

  15. Quantifying polypeptide conformational space: sensitivity to conformation and ensemble definition.

    Science.gov (United States)

    Sullivan, David C; Lim, Carmay

    2006-08-24

    Quantifying the density of conformations over phase space (the conformational distribution) is needed to model important macromolecular processes such as protein folding. In this work, we quantify the conformational distribution for a simple polypeptide (N-mer polyalanine) using the cumulative distribution function (CDF), which gives the probability that two randomly selected conformations are separated by less than a "conformational" distance and whose inverse gives conformation counts as a function of conformational radius. An important finding is that the conformation counts obtained by the CDF inverse depend critically on the assignment of a conformation's distance span and the ensemble (e.g., unfolded state model): varying ensemble and conformation definition (1 --> 2 A) varies the CDF-based conformation counts for Ala(50) from 10(11) to 10(69). In particular, relatively short molecular dynamics (MD) relaxation of Ala(50)'s random-walk ensemble reduces the number of conformers from 10(55) to 10(14) (using a 1 A root-mean-square-deviation radius conformation definition) pointing to potential disconnections in comparing the results from simplified models of unfolded proteins with those from all-atom MD simulations. Explicit waters are found to roughen the landscape considerably. Under some common conformation definitions, the results herein provide (i) an upper limit to the number of accessible conformations that compose unfolded states of proteins, (ii) the optimal clustering radius/conformation radius for counting conformations for a given energy and solvent model, (iii) a means of comparing various studies, and (iv) an assessment of the applicability of random search in protein folding.

  16. A class of energy-based ensembles in Tsallis statistics

    International Nuclear Information System (INIS)

    Chandrashekar, R; Naina Mohammed, S S

    2011-01-01

    A comprehensive investigation is carried out on the class of energy-based ensembles. The eight ensembles are divided into two main classes. In the isothermal class of ensembles the individual members are at the same temperature. A unified framework is evolved to describe the four isothermal ensembles using the currently accepted third constraint formalism. The isothermal–isobaric, grand canonical and generalized ensembles are illustrated through a study of the classical nonrelativistic and extreme relativistic ideal gas models. An exact calculation is possible only in the case of the isothermal–isobaric ensemble. The study of the ideal gas models in the grand canonical and the generalized ensembles has been carried out using a perturbative procedure with the nonextensivity parameter (1 − q) as the expansion parameter. Though all the thermodynamic quantities have been computed up to a particular order in (1 − q) the procedure can be extended up to any arbitrary order in the expansion parameter. In the adiabatic class of ensembles the individual members of the ensemble have the same value of the heat function and a unified formulation to described all four ensembles is given. The nonrelativistic and the extreme relativistic ideal gases are studied in the isoenthalpic–isobaric ensemble, the adiabatic ensemble with number fluctuations and the adiabatic ensemble with number and particle fluctuations

  17. Changes in Appetitive Associative Strength Modulates Nucleus Accumbens, But Not Orbitofrontal Cortex Neuronal Ensemble Excitability.

    Science.gov (United States)

    Ziminski, Joseph J; Hessler, Sabine; Margetts-Smith, Gabriella; Sieburg, Meike C; Crombag, Hans S; Koya, Eisuke

    2017-03-22

    Cues that predict the availability of food rewards influence motivational states and elicit food-seeking behaviors. If a cue no longer predicts food availability, then animals may adapt accordingly by inhibiting food-seeking responses. Sparsely activated sets of neurons, coined "neuronal ensembles," have been shown to encode the strength of reward-cue associations. Although alterations in intrinsic excitability have been shown to underlie many learning and memory processes, little is known about these properties specifically on cue-activated neuronal ensembles. We examined the activation patterns of cue-activated orbitofrontal cortex (OFC) and nucleus accumbens (NAc) shell ensembles using wild-type and Fos-GFP mice, which express green fluorescent protein (GFP) in activated neurons, after appetitive conditioning with sucrose and extinction learning. We also investigated the neuronal excitability of recently activated, GFP+ neurons in these brain areas using whole-cell electrophysiology in brain slices. Exposure to a sucrose cue elicited activation of neurons in both the NAc shell and OFC. In the NAc shell, but not the OFC, these activated GFP+ neurons were more excitable than surrounding GFP- neurons. After extinction, the number of neurons activated in both areas was reduced and activated ensembles in neither area exhibited altered excitability. These data suggest that learning-induced alterations in the intrinsic excitability of neuronal ensembles is regulated dynamically across different brain areas. Furthermore, we show that changes in associative strength modulate the excitability profile of activated ensembles in the NAc shell. SIGNIFICANCE STATEMENT Sparsely distributed sets of neurons called "neuronal ensembles" encode learned associations about food and cues predictive of its availability. Widespread changes in neuronal excitability have been observed in limbic brain areas after associative learning, but little is known about the excitability changes that

  18. Verification of Ensemble Forecasts for the New York City Operations Support Tool

    Science.gov (United States)

    Day, G.; Schaake, J. C.; Thiemann, M.; Draijer, S.; Wang, L.

    2012-12-01

    The New York City water supply system operated by the Department of Environmental Protection (DEP) serves nine million people. It covers 2,000 square miles of portions of the Catskill, Delaware, and Croton watersheds, and it includes nineteen reservoirs and three controlled lakes. DEP is developing an Operations Support Tool (OST) to support its water supply operations and planning activities. OST includes historical and real-time data, a model of the water supply system complete with operating rules, and lake water quality models developed to evaluate alternatives for managing turbidity in the New York City Catskill reservoirs. OST will enable DEP to manage turbidity in its unfiltered system while satisfying its primary objective of meeting the City's water supply needs, in addition to considering secondary objectives of maintaining ecological flows, supporting fishery and recreation releases, and mitigating downstream flood peaks. The current version of OST relies on statistical forecasts of flows in the system based on recent observed flows. To improve short-term decision making, plans are being made to transition to National Weather Service (NWS) ensemble forecasts based on hydrologic models that account for short-term weather forecast skill, longer-term climate information, as well as the hydrologic state of the watersheds and recent observed flows. To ensure that the ensemble forecasts are unbiased and that the ensemble spread reflects the actual uncertainty of the forecasts, a statistical model has been developed to post-process the NWS ensemble forecasts to account for hydrologic model error as well as any inherent bias and uncertainty in initial model states, meteorological data and forecasts. The post-processor is designed to produce adjusted ensemble forecasts that are consistent with the DEP historical flow sequences that were used to develop the system operating rules. A set of historical hindcasts that is representative of the real-time ensemble

  19. Denaturing of single electrospun fibrinogen fibers studied by deep ultraviolet fluorescence microscopy.

    Science.gov (United States)

    Kim, Jeongyong; Song, Hugeun; Park, Inho; Carlisle, Christine R; Bonin, Keith; Guthold, Martin

    2011-03-01

    Deep ultraviolet (DUV) microscopy is a fluorescence microscopy technique to image unlabeled proteins via the native fluorescence of some of their amino acids. We constructed a DUV fluorescence microscope, capable of 280 nm wavelength excitation by modifying an inverted optical microscope. Moreover, we integrated a nanomanipulator-controlled micropipette into this instrument for precise delivery of picoliter amounts of fluid to selected regions of the sample. In proof-of-principle experiments, we used this instrument to study, in situ, the effect of a denaturing agent on the autofluorescence intensity of single, unlabeled, electrospun fibrinogen nanofibers. Autofluorescence emission from the nanofibers was excited at 280 nm and detected at ∼350 nm. A denaturant solution was discretely applied to small, select sections of the nanofibers and a clear local reduction in autofluorescence intensity was observed. This reduction is attributed to the dissolution of the fibers and the unfolding of proteins in the fibers. Copyright © 2010 Wiley-Liss, Inc.

  20. Theoretical aspects of pressure and solute denaturation of proteins: A Kirkwood-buff-theory approach

    Science.gov (United States)

    Ben-Naim, Arieh

    2012-12-01

    A new approach to the problem of pressure-denaturation (PD) and solute-denaturation (SD) of proteins is presented. The problem is formulated in terms of Le Chatelier principle, and a solution is sought in terms of the Kirkwood-Buff theory of solutions. It is found that both problems have one factor in common; the excluded volumes of the folded and the unfolded forms with respect to the solvent molecules. It is shown that solvent-induced effects operating on hydrophilic groups along the protein are probably the main reason for PD. On the other hand, the SD depends on the preferential solvation of the folded and the unfolded forms with respect to solvent and co-solvent molecules.

  1. Teaching what one does not know: strangeness and denaturation in (autobiographical narrations

    Directory of Open Access Journals (Sweden)

    Jorge Luiz da Cunha

    2014-01-01

    Full Text Available The thematic focus in this text are the estrangement/denaturation processes in (autobiographical narrations. The aim of this study was to reflect on the possibility to promote estrangement/denatura - tion in (autobiographical writings made by teenagers in the space/ time of the classroom environment. The methodological proposal consisted on developing (autobiographical writings by students from sociology classes in High School. A total of 138 teenagers from a public school, attending the first school trimester in the year 2013, have participated in the study. The concepts of estrangement/de - naturation are located in the anthropology field and, the work with (autobiographical narrations is located in the socio-clinic perspec - tives and of biographization processes. The results indicate that (autobiographical narrations provide estrangements/denaturation and go towards teaching what one does not know. We can, then, conclude that this possibility, as an educational act, may generate knowledge suspension to self-inventiveness.

  2. Two-dimensional salt and temperature DNA denaturation analysis using a magnetoresistive sensor

    DEFF Research Database (Denmark)

    Rizzi, Giovanni; Dufva, Martin; Hansen, Mikkel Fougt

    2017-01-01

    We present a microfluidic system and its use to measure DNA denaturation curves by varying the temperature or salt (Na+) concentration. The readout is based on real-time measurements of DNA hybridization using magnetoresistive sensors and magnetic nanoparticles (MNPs) as labels. We report the first...... melting curves of DNA hybrids measured as a function of continuously decreasing salt concentration at fixed temperature and compare them to the corresponding curves obtained vs. temperature at fixed salt concentration. The magnetoresistive sensor platform provided reliable results under varying....... The results demonstrate that concentration melting provides an attractive alternative to temperature melting in on-chip DNA denaturation experiments and further show that the magnetoresistive platform is attractive due to its low cross-sensitivity to temperature and liquid composition....

  3. The Hydrologic Ensemble Prediction Experiment (HEPEX)

    Science.gov (United States)

    Wood, Andy; Wetterhall, Fredrik; Ramos, Maria-Helena

    2015-04-01

    The Hydrologic Ensemble Prediction Experiment was established in March, 2004, at a workshop hosted by the European Center for Medium Range Weather Forecasting (ECMWF), and co-sponsored by the US National Weather Service (NWS) and the European Commission (EC). The HEPEX goal was to bring the international hydrological and meteorological communities together to advance the understanding and adoption of hydrological ensemble forecasts for decision support. HEPEX pursues this goal through research efforts and practical implementations involving six core elements of a hydrologic ensemble prediction enterprise: input and pre-processing, ensemble techniques, data assimilation, post-processing, verification, and communication and use in decision making. HEPEX has grown through meetings that connect the user, forecast producer and research communities to exchange ideas, data and methods; the coordination of experiments to address specific challenges; and the formation of testbeds to facilitate shared experimentation. In the last decade, HEPEX has organized over a dozen international workshops, as well as sessions at scientific meetings (including AMS, AGU and EGU) and special issues of scientific journals where workshop results have been published. Through these interactions and an active online blog (www.hepex.org), HEPEX has built a strong and active community of nearly 400 researchers & practitioners around the world. This poster presents an overview of recent and planned HEPEX activities, highlighting case studies that exemplify the focus and objectives of HEPEX.

  4. A method for ensemble wildland fire simulation

    Science.gov (United States)

    Mark A. Finney; Isaac C. Grenfell; Charles W. McHugh; Robert C. Seli; Diane Trethewey; Richard D. Stratton; Stuart Brittain

    2011-01-01

    An ensemble simulation system that accounts for uncertainty in long-range weather conditions and two-dimensional wildland fire spread is described. Fuel moisture is expressed based on the energy release component, a US fire danger rating index, and its variation throughout the fire season is modeled using time series analysis of historical weather data. This analysis...

  5. The Phantasmagoria of Competition in School Ensembles

    Science.gov (United States)

    Abramo, Joseph Michael

    2017-01-01

    Participation in competition festivals--where students and ensembles compete against each other for high scores and accolades--is a widespread practice in North American formal music education. In this article, I use Marx's theories of labor, value, and phantasmagoria to suggest a capitalist logic that structures these competitions. Marx's…

  6. Ensembl Genomes 2016: more genomes, more complexity.

    Science.gov (United States)

    Kersey, Paul Julian; Allen, James E; Armean, Irina; Boddu, Sanjay; Bolt, Bruce J; Carvalho-Silva, Denise; Christensen, Mikkel; Davis, Paul; Falin, Lee J; Grabmueller, Christoph; Humphrey, Jay; Kerhornou, Arnaud; Khobova, Julia; Aranganathan, Naveen K; Langridge, Nicholas; Lowy, Ernesto; McDowall, Mark D; Maheswari, Uma; Nuhn, Michael; Ong, Chuang Kee; Overduin, Bert; Paulini, Michael; Pedro, Helder; Perry, Emily; Spudich, Giulietta; Tapanari, Electra; Walts, Brandon; Williams, Gareth; Tello-Ruiz, Marcela; Stein, Joshua; Wei, Sharon; Ware, Doreen; Bolser, Daniel M; Howe, Kevin L; Kulesha, Eugene; Lawson, Daniel; Maslen, Gareth; Staines, Daniel M

    2016-01-04

    Ensembl Genomes (http://www.ensemblgenomes.org) is an integrating resource for genome-scale data from non-vertebrate species, complementing the resources for vertebrate genomics developed in the context of the Ensembl project (http://www.ensembl.org). Together, the two resources provide a consistent set of programmatic and interactive interfaces to a rich range of data including reference sequence, gene models, transcriptional data, genetic variation and comparative analysis. This paper provides an update to the previous publications about the resource, with a focus on recent developments. These include the development of new analyses and views to represent polyploid genomes (of which bread wheat is the primary exemplar); and the continued up-scaling of the resource, which now includes over 23 000 bacterial genomes, 400 fungal genomes and 100 protist genomes, in addition to 55 genomes from invertebrate metazoa and 39 genomes from plants. This dramatic increase in the number of included genomes is one part of a broader effort to automate the integration of archival data (genome sequence, but also associated RNA sequence data and variant calls) within the context of reference genomes and make it available through the Ensembl user interfaces. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

  7. NYYD Ensemble ja Riho Sibul / Anneli Remme

    Index Scriptorium Estoniae

    Remme, Anneli, 1968-

    2001-01-01

    Gavin Bryarsi teos "Jesus' Blood Never Failed Me Yet" NYYD Ensemble'i ja Riho Sibula esituses 27. detsembril Pauluse kirikus Tartus ja 28. detsembril Rootsi- Mihkli kirikus Tallinnas. Kaastegevad Tartu Ülikooli Kammerkoor (Tartus) ja kammerkoor Voces Musicales (Tallinnas). Kunstiline juht Olari Elts

  8. Conductor gestures influence evaluations of ensemble performance

    Directory of Open Access Journals (Sweden)

    Steven eMorrison

    2014-07-01

    Full Text Available Previous research has found that listener evaluations of ensemble performances vary depending on the expressivity of the conductor’s gestures, even when performances are otherwise identical. It was the purpose of the present study to test whether this effect of visual information was evident in the evaluation of specific aspects of ensemble performance, articulation and dynamics. We constructed a set of 32 music performances that combined auditory and visual information and were designed to feature a high degree of contrast along one of two target characteristics: articulation and dynamics. We paired each of four music excerpts recorded by a chamber ensemble in both a high- and low-contrast condition with video of four conductors demonstrating high- and low-contrast gesture specifically appropriate to either articulation or dynamics. Using one of two equivalent test forms, college music majors and nonmajors (N = 285 viewed sixteen 30-second performances and evaluated the quality of the ensemble’s articulation, dynamics, technique and tempo along with overall expressivity. Results showed significantly higher evaluations for performances featuring high rather than low conducting expressivity regardless of the ensemble’s performance quality. Evaluations for both articulation and dynamics were strongly and positively correlated with evaluations of overall ensemble expressivity.

  9. Genetic Algorithm Optimized Neural Networks Ensemble as ...

    African Journals Online (AJOL)

    NJD

    Improvements in neural network calibration models by a novel approach using neural network ensemble (NNE) for the simultaneous ... process by training a number of neural networks. .... Matlab® version 6.1 was employed for building principal component ... provide a fair simulation of calibration data set with some degree.

  10. Native and denatured bovine serum albumin. D.c. polarography, stripping voltammetry and constant current chronopotentiometry

    Czech Academy of Sciences Publication Activity Database

    Ostatná, Veronika; Uslu, B.; Dogan, B.; Ozkan, S.; Paleček, Emil

    2006-01-01

    Roč. 593, č. 1-2 (2006), s. 172-178 ISSN 0022-0728 R&D Projects: GA AV ČR(CZ) IAA500040513; GA MŠk(CZ) LC06035 Institutional research plan: CEZ:AV0Z50040507 Keywords : protein electrochemistry * bovine serum albumin * native and denatured proteins Subject RIV: BO - Biophysics Impact factor: 2.339, year: 2006

  11. Micro-CT Imaging of Denatured Chitin by Silver to Explore Honey Bee and Insect Pathologies

    Science.gov (United States)

    Butzloff, Peter R.

    2011-01-01

    Background Chitin and cuticle coatings are important to the environmental and immune defense of honey bees and insect pollinators. Pesticides or environmental effects may target the biochemistry of insect chitin and cuticle coating. Denaturing of chitin involves a combination of deacetylation, intercalation, oxidation, Schweiger-peeling, and the formation of amine hydrochloride salt. The term “denatured chitin” calls attention to structural and property changes to the internal membranes and external carapace of organisms so that some properties affecting biological activities are diminished. Methodology/Principal Findings A case study was performed on honey bees using silver staining and microscopic computer-tomographic x-ray radiography (micro-CT). Silver nitrate formed counter-ion complexes with labile ammonium cations and reacted with amine hydrochloride. Silver was concentrated in the peritrophic membrane, on the abdomen, in the glossa, at intersegmental joints (tarsi), at wing attachments, and in tracheal air sacs. Imaged mono-esters and fatty acids from cuticle coating on external surfaces were apparently reduced by an alcohol pretreatment. Conclusions/Significance The technique provides 3-dimensional and sectional images of individual honey bees consistent with the chemistries of silver reaction and complex formation with denatured chitin. Environmental exposures and influences such as gaseous nitric oxide intercalant, trace oxidants such as ozone gas, oligosachharide salt conversion, exposure to acid rain, and chemical or biochemical denaturing by pesticides may be studied using this technique. Peritrophic membranes, which protect against food abrasion, microorganisms, and permit efficient digestion, were imaged. Apparent surface damage to the corneal lenses of compound eyes by dilute acid exposure consistent with chitin amine hydrochloride formation was imaged. The technique can contribute to existing insect pathology research, and may provide an

  12. Micro-CT imaging of denatured chitin by silver to explore honey bee and insect pathologies.

    Directory of Open Access Journals (Sweden)

    Peter R Butzloff

    Full Text Available BACKGROUND: Chitin and cuticle coatings are important to the environmental and immune defense of honey bees and insect pollinators. Pesticides or environmental effects may target the biochemistry of insect chitin and cuticle coating. Denaturing of chitin involves a combination of deacetylation, intercalation, oxidation, Schweiger-peeling, and the formation of amine hydrochloride salt. The term "denatured chitin" calls attention to structural and property changes to the internal membranes and external carapace of organisms so that some properties affecting biological activities are diminished. METHODOLOGY/PRINCIPAL FINDINGS: A case study was performed on honey bees using silver staining and microscopic computer-tomographic x-ray radiography (micro-CT. Silver nitrate formed counter-ion complexes with labile ammonium cations and reacted with amine hydrochloride. Silver was concentrated in the peritrophic membrane, on the abdomen, in the glossa, at intersegmental joints (tarsi, at wing attachments, and in tracheal air sacs. Imaged mono-esters and fatty acids from cuticle coating on external surfaces were apparently reduced by an alcohol pretreatment. CONCLUSIONS/SIGNIFICANCE: The technique provides 3-dimensional and sectional images of individual honey bees consistent with the chemistries of silver reaction and complex formation with denatured chitin. Environmental exposures and influences such as gaseous nitric oxide intercalant, trace oxidants such as ozone gas, oligosachharide salt conversion, exposure to acid rain, and chemical or biochemical denaturing by pesticides may be studied using this technique. Peritrophic membranes, which protect against food abrasion, microorganisms, and permit efficient digestion, were imaged. Apparent surface damage to the corneal lenses of compound eyes by dilute acid exposure consistent with chitin amine hydrochloride formation was imaged. The technique can contribute to existing insect pathology research, and may

  13. Denaturing gradient gel electrophoresis profiling of bacterial communities composition in Arabian Sea

    Digital Repository Service at National Institute of Oceanography (India)

    Singh, S.K.; Ramaiah, N.

    of Environmental Biology circleshadowdwnMay 2011circleshadowdwn Introduction The bacteria play a major role in carbon dynamics of marine ecosystems and, the importance of heterotrophic bacteria in marine ecosystem functioning is very well recognized (Azam et al..., 2008). Denaturing gradient gel-electrophoressis (DGGE) based fingerprinting helps estimate the numbers of dominant phylotype in a given sample (Muyzer et al., 1993). Very diverse bacterial assemblages such as those in the soils present many bands...

  14. Native and denatured forms of proteins can be discriminated at edge plane carbon electrodes

    Czech Academy of Sciences Publication Activity Database

    Ostatná, Veronika; Černocká, Hana; Kurzatkowska, K.; Paleček, Emil

    2012-01-01

    Roč. 735, JUL (2012), s. 31-36 ISSN 0003-2670 R&D Projects: GA AV ČR(CZ) KJB100040901; GA ČR(CZ) GAP301/11/2055; GA MŠk(CZ) ME09038 Institutional research plan: CEZ:AV0Z50040702 Keywords : protein denaturation * carbon electrodes * edge plane pyrolytic graphite Subject RIV: BO - Biophysics Impact factor: 4.387, year: 2012

  15. Multifocal peritoneal splenosis in Tc-99m-labeled heat-denatured red blood cell scintigraphy

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Min Ki; Hwang, Kyung Hoon; Choe, Won Sick [Gachon University Gil Medical Center, Incheon (Korea, Republic of)

    2006-06-15

    A 44-year-old man with a past medical history of splenectomy came to hospital because of epigastric pain abdominopelvic computed tomography(CT) showed a soft tissue mass and multifocal variable-sized nodules as well as finding suggestive of cholecystitis. Subsequently, he underwent Tc-99m-labeled heat- denatured red blood cell(RBC) scintigraphy to evaluate the mass and nodules. The scintigraphy confirmed multifocal peritoneal splenosis in the abdominopelvic cavity.

  16. Thermal stability of chemically denatured green fluorescent protein (GFP) A preliminary study

    Energy Technology Data Exchange (ETDEWEB)

    Nagy, Attila; Malnasi-Csizmadia, Andras; Somogyi, Bela; Lorinczy, Denes

    2004-02-09

    Green fluorescent protein (GFP) is a light emitter in the bioluminescence reaction of the jellyfish Aequorea victoria. The protein consist of 238 amino acids and produces green fluorescent light ({lambda}{sub max}=508 nm), when irradiated with near ultraviolet light. The fluorescence is due to the presence of chromophore consisting of an imidazolone ring, formed by a post-translational modification of the tripeptide -Ser{sup 65}-Tyr{sup 66}-Gly{sup 67}-, which buried into {beta}-barrel. GFP is extremely compact and heat stable molecule. In this work, we present data for the effect of chemical denaturing agent on the thermal stability of GFP. When denaturing agent is applied, global thermal stability and the melting point of the molecule is decreases, that can be monitored with differential scanning calorimetry. The results indicate, that in 1-6 M range of GuHCl the melting temperature is decreasing continuously from 83 to 38 deg. C. Interesting finding, that the calculated calorimetric enthalpy decreases with GuHCl concentration up to 3 M (5.6-0.2 kJ mol{sup -1}), but at 4 M it jumps to 8.4 and at greater concentration it is falling down to 1.1 kJ mol{sup -1}. First phenomena, i.e. the decrease of melting point with increasing GuHCl concentration can be easily explained by the effect of the extended chemical denaturation, when less and less amount of heat required to diminish the remaining hydrogen bonds in {beta}-barrel. The surprising increase of calorimetric enthalpy at 4 M concentration of GuHCl could be the consequence of a dimerization or a formation of stable complex between GFP and denaturing agent as well as a precipitation at an extreme GuHCl concentration. We are planning further experiments to elucidate fluorescent consequence of these processes.

  17. A Theoretical Analysis of Why Hybrid Ensembles Work

    Directory of Open Access Journals (Sweden)

    Kuo-Wei Hsu

    2017-01-01

    Full Text Available Inspired by the group decision making process, ensembles or combinations of classifiers have been found favorable in a wide variety of application domains. Some researchers propose to use the mixture of two different types of classification algorithms to create a hybrid ensemble. Why does such an ensemble work? The question remains. Following the concept of diversity, which is one of the fundamental elements of the success of ensembles, we conduct a theoretical analysis of why hybrid ensembles work, connecting using different algorithms to accuracy gain. We also conduct experiments on classification performance of hybrid ensembles of classifiers created by decision tree and naïve Bayes classification algorithms, each of which is a top data mining algorithm and often used to create non-hybrid ensembles. Therefore, through this paper, we provide a complement to the theoretical foundation of creating and using hybrid ensembles.

  18. Ensemble-based Kalman Filters in Strongly Nonlinear Dynamics

    Institute of Scientific and Technical Information of China (English)

    Zhaoxia PU; Joshua HACKER

    2009-01-01

    This study examines the effectiveness of ensemble Kalman filters in data assimilation with the strongly nonlinear dynamics of the Lorenz-63 model, and in particular their use in predicting the regime transition that occurs when the model jumps from one basin of attraction to the other. Four configurations of the ensemble-based Kalman filtering data assimilation techniques, including the ensemble Kalman filter, ensemble adjustment Kalman filter, ensemble square root filter and ensemble transform Kalman filter, are evaluated with their ability in predicting the regime transition (also called phase transition) and also are compared in terms of their sensitivity to both observational and sampling errors. The sensitivity of each ensemble-based filter to the size of the ensemble is also examined.

  19. Ensemble of classifiers based network intrusion detection system performance bound

    CSIR Research Space (South Africa)

    Mkuzangwe, Nenekazi NP

    2017-11-01

    Full Text Available This paper provides a performance bound of a network intrusion detection system (NIDS) that uses an ensemble of classifiers. Currently researchers rely on implementing the ensemble of classifiers based NIDS before they can determine the performance...

  20. Global Ensemble Forecast System (GEFS) [2.5 Deg.

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Global Ensemble Forecast System (GEFS) is a weather forecast model made up of 21 separate forecasts, or ensemble members. The National Centers for Environmental...

  1. Using ensemble forecasting for wind power

    Energy Technology Data Exchange (ETDEWEB)

    Giebel, G.; Landberg, L.; Badger, J. [Risoe National Lab., Roskilde (Denmark); Sattler, K.

    2003-07-01

    Short-term prediction of wind power has a long tradition in Denmark. It is an essential tool for the operators to keep the grid from becoming unstable in a region like Jutland, where more than 27% of the electricity consumption comes from wind power. This means that the minimum load is already lower than the maximum production from wind energy alone. Danish utilities have therefore used short-term prediction of wind energy since the mid-90ies. However, the accuracy is still far from being sufficient in the eyes of the utilities (used to have load forecasts accurate to within 5% on a one-week horizon). The Ensemble project tries to alleviate the dependency of the forecast quality on one model by using multiple models, and also will investigate the possibilities of using the model spread of multiple models or of dedicated ensemble runs for a prediction of the uncertainty of the forecast. Usually, short-term forecasting works (especially for the horizon beyond 6 hours) by gathering input from a Numerical Weather Prediction (NWP) model. This input data is used together with online data in statistical models (this is the case eg in Zephyr/WPPT) to yield the output of the wind farms or of a whole region for the next 48 hours (only limited by the NWP model horizon). For the accuracy of the final production forecast, the accuracy of the NWP prediction is paramount. While many efforts are underway to increase the accuracy of the NWP forecasts themselves (which ultimately are limited by the amount of computing power available, the lack of a tight observational network on the Atlantic and limited physics modelling), another approach is to use ensembles of different models or different model runs. This can be either an ensemble of different models output for the same area, using different data assimilation schemes and different model physics, or a dedicated ensemble run by a large institution, where the same model is run with slight variations in initial conditions and

  2. Potentialities of ensemble strategies for flood forecasting over the Milano urban area

    Science.gov (United States)

    Ravazzani, Giovanni; Amengual, Arnau; Ceppi, Alessandro; Homar, Víctor; Romero, Romu; Lombardi, Gabriele; Mancini, Marco

    2016-08-01

    Analysis of ensemble forecasting strategies, which can provide a tangible backing for flood early warning procedures and mitigation measures over the Mediterranean region, is one of the fundamental motivations of the international HyMeX programme. Here, we examine two severe hydrometeorological episodes that affected the Milano urban area and for which the complex flood protection system of the city did not completely succeed. Indeed, flood damage have exponentially increased during the last 60 years, due to industrial and urban developments. Thus, the improvement of the Milano flood control system needs a synergism between structural and non-structural approaches. First, we examine how land-use changes due to urban development have altered the hydrological response to intense rainfalls. Second, we test a flood forecasting system which comprises the Flash-flood Event-based Spatially distributed rainfall-runoff Transformation, including Water Balance (FEST-WB) and the Weather Research and Forecasting (WRF) models. Accurate forecasts of deep moist convection and extreme precipitation are difficult to be predicted due to uncertainties arising from the numeric weather prediction (NWP) physical parameterizations and high sensitivity to misrepresentation of the atmospheric state; however, two hydrological ensemble prediction systems (HEPS) have been designed to explicitly cope with uncertainties in the initial and lateral boundary conditions (IC/LBCs) and physical parameterizations of the NWP model. No substantial differences in skill have been found between both ensemble strategies when considering an enhanced diversity of IC/LBCs for the perturbed initial conditions ensemble. Furthermore, no additional benefits have been found by considering more frequent LBCs in a mixed physics ensemble, as ensemble spread seems to be reduced. These findings could help to design the most appropriate ensemble strategies before these hydrometeorological extremes, given the computational

  3. Assessment of Surface Air Temperature over China Using Multi-criterion Model Ensemble Framework

    Science.gov (United States)

    Li, J.; Zhu, Q.; Su, L.; He, X.; Zhang, X.

    2017-12-01

    The General Circulation Models (GCMs) are designed to simulate the present climate and project future trends. It has been noticed that the performances of GCMs are not always in agreement with each other over different regions. Model ensemble techniques have been developed to post-process the GCMs' outputs and improve their prediction reliabilities. To evaluate the performances of GCMs, root-mean-square error, correlation coefficient, and uncertainty are commonly used statistical measures. However, the simultaneous achievements of these satisfactory statistics cannot be guaranteed when using many model ensemble techniques. Meanwhile, uncertainties and future scenarios are critical for Water-Energy management and operation. In this study, a new multi-model ensemble framework was proposed. It uses a state-of-art evolutionary multi-objective optimization algorithm, termed Multi-Objective Complex Evolution Global Optimization with Principle Component Analysis and Crowding Distance (MOSPD), to derive optimal GCM ensembles and demonstrate the trade-offs among various solutions. Such trade-off information was further analyzed with a robust Pareto front with respect to different statistical measures. A case study was conducted to optimize the surface air temperature (SAT) ensemble solutions over seven geographical regions of China for the historical period (1900-2005) and future projection (2006-2100). The results showed that the ensemble solutions derived with MOSPD algorithm are superior over the simple model average and any single model output during the historical simulation period. For the future prediction, the proposed ensemble framework identified that the largest SAT change would occur in the South Central China under RCP 2.6 scenario, North Eastern China under RCP 4.5 scenario, and North Western China under RCP 8.5 scenario, while the smallest SAT change would occur in the Inner Mongolia under RCP 2.6 scenario, South Central China under RCP 4.5 scenario, and

  4. Coherent Rabi Dynamics of a Superradiant Spin Ensemble in a Microwave Cavity

    Science.gov (United States)

    Rose, B. C.; Tyryshkin, A. M.; Riemann, H.; Abrosimov, N. V.; Becker, P.; Pohl, H.-J.; Thewalt, M. L. W.; Itoh, K. M.; Lyon, S. A.

    2017-07-01

    We achieve the strong-coupling regime between an ensemble of phosphorus donor spins in a highly enriched 28Si crystal and a 3D dielectric resonator. Spins are polarized beyond Boltzmann equilibrium using spin-selective optical excitation of the no-phonon bound exciton transition resulting in N =3.6 ×1 013 unpaired spins in the ensemble. We observe a normal mode splitting of the spin-ensemble-cavity polariton resonances of 2 g √{N }=580 kHz (where each spin is coupled with strength g ) in a cavity with a quality factor of 75 000 (γ ≪κ ≈60 kHz , where γ and κ are the spin dephasing and cavity loss rates, respectively). The spin ensemble has a long dephasing time (T2*=9 μ s ) providing a wide window for viewing the dynamics of the coupled spin-ensemble-cavity system. The free-induction decay shows up to a dozen collapses and revivals revealing a coherent exchange of excitations between the superradiant state of the spin ensemble and the cavity at the rate g √{N }. The ensemble is found to evolve as a single large pseudospin according to the Tavis-Cummings model due to minimal inhomogeneous broadening and uniform spin-cavity coupling. We demonstrate independent control of the total spin and the initial Z projection of the psuedospin using optical excitation and microwave manipulation, respectively. We vary the microwave excitation power to rotate the pseudospin on the Bloch sphere and observe a long delay in the onset of the superradiant emission as the pseudospin approaches full inversion. This delay is accompanied by an abrupt π -phase shift in the peusdospin microwave emission. The scaling of this delay with the initial angle and the sudden phase shift are explained by the Tavis-Cummings model.

  5. Denaturation of proteins by surfactants studied by the Taylor dispersion analysis.

    Directory of Open Access Journals (Sweden)

    Aldona Jelińska

    Full Text Available We showed that the Taylor Dispersion Analysis (TDA is a fast and easy to use method for the study of denaturation proteins. We applied TDA to study denaturation of β-lactoglobulin, transferrin, and human insulin by anionic surfactant sodium dodecyl sulfate (SDS. A series of measurements at constant protein concentration (for transferrin was 1.9 x 10-5 M, for β- lactoglobulin was 7.6 x 10-5 M, and for insulin was 1.2 x 10-4 M and varying SDS concentrations were carried out in the phosphate-buffered saline (PBS. The structural changes were analyzed based on the diffusion coefficients of the complexes formed at various surfactant concentrations. The concentration of surfactant was varied in the range from 1.2 x 10-4 M to 8.7 x 10-2 M. We determined the minimum concentration of the surfactant necessary to change the native conformation of the proteins. The minimal concentration of SDS for β-lactoglobulin and transferrin was 4.3 x 10-4 M and for insulin 2.3 x 10-4 M. To evaluate the TDA as a novel method for studying denaturation of proteins we also applied other methods i.e. electronic circular dichroism (ECD and dynamic light scattering (DLS to study the same phenomenon. The results obtained using these methods were in agreement with the results from TDA.

  6. Modified denatured lysozyme effectively solubilizes fullerene c60 nanoparticles in water

    Science.gov (United States)

    Siepi, Marialuisa; Politi, Jane; Dardano, Principia; Amoresano, Angela; De Stefano, Luca; Monti, Daria Maria; Notomista, Eugenio

    2017-08-01

    Fullerenes, allotropic forms of carbon, have very interesting pharmacological effects and engineering applications. However, a very low solubility both in organic solvents and water hinders their use. Fullerene C60, the most studied among fullerenes, can be dissolved in water only in the form of nanoparticles of variable dimensions and limited stability. Here the effect on the production of C60 nanoparticles by a native and denatured hen egg white lysozyme, a highly basic protein, has been systematically studied. In order to obtain a denatured, yet soluble, lysozyme derivative, the four disulfides of the native protein were reduced and exposed cysteines were alkylated by 3-bromopropylamine, thus introducing eight additional positive charges. The C60 solubilizing properties of the modified denatured lysozyme proved to be superior to those of the native protein, allowing the preparation of biocompatible highly homogeneous and stable C60 nanoparticles using lower amounts of protein, as demonstrated by dynamic light scattering, transmission electron microscopy and atomic force microscopy studies. This lysozyme derivative could represent an effective tool for the solubilization of other carbon allotropes.

  7. Evaluation of gasoline-denatured ethanol as a carbon source for denitrification.

    Science.gov (United States)

    Kazasi, Anna; Boardman, Gregory D; Bott, Charles B

    2013-06-01

    In this study concerning denitrification, the performance of three carbon sources, methanol (MeOH), ethanol (EtOH) and gasoline-denatured ethanol (dEtOH), was compared and evaluated on the basis of treatment efficiency, inhibition potential and cost. The gasoline denaturant considered here contained mostly aliphatic compounds and little of the components that typically boost the octane rating, such as benzene, toluene, ethylbenzene and xylenes. Results were obtained using three lab-scale SBRs operated at SRT of 12.0 +/- 0.9 days. After biomass was acclimated, denitrification rates with dEtOH were similar to those of EtOH (201 +/- 50 and 197 +/- 28 NO3-N/g MLVSS x d, respectively), and higher than those of MeOH (165 +/- 49 mg NO3-N/g MLVSS x d). The denaturant did not affect biomass production, nitrification or denitrification. Effluent soluble COD concentrations were always less than the analytical detection limit. Although the cost of dEtOH ($2.00/kg nitrate removed) was somewhat higher than that of methanol ($1.63/kg nitrate removed), the use of dEtOH is very promising and utilities will have to decide if it is worth paying a little extra to take advantage of its benefits.

  8. Comparison of membrane electroporation and protein denature in response to pulsed electric field with different durations.

    Science.gov (United States)

    Huang, Feiran; Fang, Zhihui; Mast, Jason; Chen, Wei

    2013-05-01

    In this paper, we compared the minimum potential differences in the electroporation of membrane lipid bilayers and the denaturation of membrane proteins in response to an intensive pulsed electric field with various pulse durations. Single skeletal muscle fibers were exposed to a pulsed external electric field. The field-induced changes in the membrane integrity (leakage current) and the Na channel currents were monitored to identify the minimum electric field needed to damage the membrane lipid bilayer and the membrane proteins, respectively. We found that in response to a relatively long pulsed electric shock (longer than the membrane intrinsic time constant), a lower membrane potential was needed to electroporate the cell membrane than for denaturing the membrane proteins, while for a short pulse a higher membrane potential was needed. In other words, phospholipid bilayers are more sensitive to the electric field than the membrane proteins for a long pulsed shock, while for a short pulse the proteins become more vulnerable. We can predict that for a short or ultrashort pulsed electric shock, the minimum membrane potential required to start to denature the protein functions in the cell plasma membrane is lower than that which starts to reduce the membrane integrity. Copyright © 2013 Wiley Periodicals, Inc.

  9. Radioimmunoassay and heat denaturation enzyme assay for the detection of Tay-Sachs heterozygotes during pregnancy

    International Nuclear Information System (INIS)

    Nguyen, C.; Gold, R.J.M.; Mahuran, D.; Lowden, J.A.

    1981-01-01

    Tay-Sachs disease results from a loss of activity of hexosaminidase A (HEX A) in body tissues and fluids. Heterozygotes for the disease are usually identified by their relatively low ratio of heat-labile HEX A to total hexosaminidase. During pregnancy an intermediate isoenzyme (HEX I) increases in activity in serum and obscures the heterozygote status. HEX I does not increase in leucocytes, tears and other body tissues but because of technical difficulties in these assays the authors examined the feasibility of using a radioimmunoassay for HEX A. By univariate analysis, the heat denaturation assay gave a lower cost of misclassification for non-pregnant normals while RIA did so for pregnant normals. A combination of both tests led to reduced cost of misclassification compared to either alone. Bayesian analysis of bivariate gaussian density functions for heat denaturation and for radioimmunoassays of HEX isoenzymes was employed to calculate misclassification frequencies. Among the parameters examined, HEX A measured by RIA and % HEX A by heat-denaturation assay were the two having the best discriminatory power. (Auth.)

  10. Effects of high pressure freezing (HPF) on denaturation of natural actomyosin extracted from prawn (Metapenaeus ensis).

    Science.gov (United States)

    Cheng, Lina; Sun, Da-Wen; Zhu, Zhiwei; Zhang, Zhihang

    2017-08-15

    Effects of protein denaturation caused by high pressure freezing, involving Pressure-Factors (pressure, time) and Freezing-Factors (temperature, phase transition, recrystallization, ice crystal types), are complicated. In the current study, the conformation and functional changes of natural actomyosin (NAM) under pressure assisted freezing (PAF, 100,150,300,400,500MPa P -20°C/25min ), pressure shift freezing (PSF, 200MPa P -20°C/25min ), and immersion freezing ( 0.1MPa P -20°C/5min ) after pressure was released to 0.1MPa, as compared to normal immersion freezing process (IF, 0.1MPa P -20°C/30min ). Results indicated that PSF ( 200MPa P -20°C/30min ) could reduce the denaturation of frozen NAM and a pressure of 300MPa was the critical point to induce such a denaturation. During the periods of B→D in PSF or B→C→D in PAF, the generation and growth of ice crystals played an important role on changing the secondary and tertiary structure of the treated NAM. Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. Ensemble data assimilation in the Red Sea: sensitivity to ensemble selection and atmospheric forcing

    KAUST Repository

    Toye, Habib; Zhan, Peng; Gopalakrishnan, Ganesh; Kartadikaria, Aditya R.; Huang, Huang; Knio, Omar; Hoteit, Ibrahim

    2017-01-01

    We present our efforts to build an ensemble data assimilation and forecasting system for the Red Sea. The system consists of the high-resolution Massachusetts Institute of Technology general circulation model (MITgcm) to simulate ocean circulation

  12. Robust Ensemble Filtering and Its Relation to Covariance Inflation in the Ensemble Kalman Filter

    KAUST Repository

    Luo, Xiaodong; Hoteit, Ibrahim

    2011-01-01

    A robust ensemble filtering scheme based on the H∞ filtering theory is proposed. The optimal H∞ filter is derived by minimizing the supremum (or maximum) of a predefined cost function, a criterion different from the minimum variance used

  13. Constraining the ensemble Kalman filter for improved streamflow forecasting

    Science.gov (United States)

    Maxwell, Deborah H.; Jackson, Bethanna M.; McGregor, James

    2018-05-01

    Data assimilation techniques such as the Ensemble Kalman Filter (EnKF) are often applied to hydrological models with minimal state volume/capacity constraints enforced during ensemble generation. Flux constraints are rarely, if ever, applied. Consequently, model states can be adjusted beyond physically reasonable limits, compromising the integrity of model output. In this paper, we investigate the effect of constraining the EnKF on forecast performance. A "free run" in which no assimilation is applied is compared to a completely unconstrained EnKF implementation, a 'typical' hydrological implementation (in which mass constraints are enforced to ensure non-negativity and capacity thresholds of model states are not exceeded), and then to a more tightly constrained implementation where flux as well as mass constraints are imposed to force the rate of water movement to/from ensemble states to be within physically consistent boundaries. A three year period (2008-2010) was selected from the available data record (1976-2010). This was specifically chosen as it had no significant data gaps and represented well the range of flows observed in the longer dataset. Over this period, the standard implementation of the EnKF (no constraints) contained eight hydrological events where (multiple) physically inconsistent state adjustments were made. All were selected for analysis. Mass constraints alone did little to improve forecast performance; in fact, several were significantly degraded compared to the free run. In contrast, the combined use of mass and flux constraints significantly improved forecast performance in six events relative to all other implementations, while the remaining two events showed no significant difference in performance. Placing flux as well as mass constraints on the data assimilation framework encourages physically consistent state estimation and results in more accurate and reliable forward predictions of streamflow for robust decision-making. We also

  14. Denatured state is critical in determining the properties of model proteins designed on different folds

    DEFF Research Database (Denmark)

    Amatori, Andrea; Ferkinghoff-Borg, Jesper; Tiana, Guido

    2008-01-01

    The thermodynamics of proteins designed on three common folds (SH3, chymotrypsin inhibitor 2 [CI2], and protein G) is studied with a simplified C alpha, model and compared with the thermodynamics of proteins designed on random-generated folds. The model allows to design sequences to fold within a...

  15. Exploring and Listening to Chinese Classical Ensembles in General Music

    Science.gov (United States)

    Zhang, Wenzhuo

    2017-01-01

    Music diversity is valued in theory, but the extent to which it is efficiently presented in music class remains limited. Within this article, I aim to bridge this gap by introducing four genres of Chinese classical ensembles--Qin and Xiao duets, Jiang Nan bamboo and silk ensembles, Cantonese ensembles, and contemporary Chinese orchestras--into the…

  16. Critical Listening in the Ensemble Rehearsal: A Community of Learners

    Science.gov (United States)

    Bell, Cindy L.

    2018-01-01

    This article explores a strategy for engaging ensemble members in critical listening analysis of performances and presents opportunities for improving ensemble sound through rigorous dialogue, reflection, and attentive rehearsing. Critical listening asks ensemble members to draw on individual playing experience and knowledge to describe what they…

  17. Multimodel ensemble simulations of of present-day and near-future tropospheric ozone

    NARCIS (Netherlands)

    Stevenson, D.S.; Dentener, F.J.; van Noije, T.P.C.; Eskes, H.J.; Krol, M.C.

    2006-01-01

    Global tropospheric ozone distributions, budgets, and radiative forcings from an ensemble of 26 state-of-the-art atmospheric chemistry models have been intercompared and synthesized as part of a wider study into both the air quality and climate roles of ozone. Results from three 2030 emissions

  18. Multimodel ensemble simulations of present-day and near-future tropospheric ozone

    NARCIS (Netherlands)

    Stevenson, D.S.; Dentener, F.J.; Schultz, M.G.; Ellingsen, K.; Noije, van T.P.C.; Wild, O.; Zeng, G.; Amann, M.; Atherton, C.S.; Bell, N.; Bergmann, D.J.; Bey, I.; Butler, T.; Cofala, J.; Collins, W.J.; Derwent, R.G.; Doherty, R.M.; Drevet, J.; Eskes, H.J.; Fiore, A.M.; Gauss, M.; Hauglustaine, D.A.; Horowitz, L.W.; Isaksen, I.S.A.; Krol, M.C.; Lamarque, J.F.; Lawrence, M.G.; Montanaro, V.; Muller, J.F.; Pitari, G.; Prather, M.J.; Pyle, J.A.; Rast, S.; Rodriguez, J.M.; Sanderson, M.G.; Savage, N.H.; Shindell, D.T.; Strahan, S.E.; Sudo, K.; Szopa, S.

    2006-01-01

    Global tropospheric ozone distributions, budgets, and radiative forcings from an ensemble of 26 state-of-the-art atmospheric chemistry models have been intercompared and synthesized as part of a wider study into both the air quality and climate roles of ozone. Results from three 2030 emissions

  19. Selected Influences on Solo and Small-Ensemble Festival Ratings: Replication and Extension

    Science.gov (United States)

    Bergee, Martin J.; McWhirter, Jamila L.

    2005-01-01

    Festival performance is no trivial endeavor. At one midwestern state festival alone, 10,938 events received a rating over a 3-year period (2001-2003). Such an extensive level of participation justifies sustained study. To learn more about variables that may underlie success at solo and small ensemble evaluative festivals, Bergee and Platt (2003)…

  20. A Safe Education for All: Recognizing and Stemming Harassment in Music Classes and Ensembles

    Science.gov (United States)

    Carter, Bruce Allen

    2011-01-01

    This article addresses the pervasiveness of harassment in schools in the United States and presents ways to recognize and stem bullying in music classrooms. Music educators are in a unique position to recognize atypical behaviors in their students. Music educators who teach middle and high school ensembles often retain the same students in their…

  1. Using simulation to interpret experimental data in terms of protein conformational ensembles.

    Science.gov (United States)

    Allison, Jane R

    2017-04-01

    In their biological environment, proteins are dynamic molecules, necessitating an ensemble structural description. Molecular dynamics simulations and solution-state experiments provide complimentary information in the form of atomically detailed coordinates and averaged or distributions of structural properties or related quantities. Recently, increases in the temporal and spatial scale of conformational sampling and comparison of the more diverse conformational ensembles thus generated have revealed the importance of sampling rare events. Excitingly, new methods based on maximum entropy and Bayesian inference are promising to provide a statistically sound mechanism for combining experimental data with molecular dynamics simulations. Copyright © 2016 Elsevier Ltd. All rights reserved.

  2. Alternative Hamiltonian for molecular dynamics simulations in the grand canonical ensemble

    International Nuclear Information System (INIS)

    Lo, C.; Palmer, B.

    1995-01-01

    An alternative to the Hamiltonian of Cagin and Pettitt for performing molecular dynamics simulations in the grand canonical ensemble is presented and used as the basis for a new algorithm. The algorithm is tested on the ideal gas and the truncated and shifted Lennard-Jones fluid. Simulations are used to calculate the vapor--liquid coexistence points for the Lennard-Jones system and are found to be in agreement with previous calculations using Gibbs ensemble calculations and with the Nicolas equation of state. Simulations are also performed on the Lennard-Jones solid

  3. Electron spin contrast of Purcell-enhanced nitrogen-vacancy ensembles in nanodiamonds

    Science.gov (United States)

    Bogdanov, S.; Shalaginov, M. Y.; Akimov, A.; Lagutchev, A. S.; Kapitanova, P.; Liu, J.; Woods, D.; Ferrera, M.; Belov, P.; Irudayaraj, J.; Boltasseva, A.; Shalaev, V. M.

    2017-07-01

    Nitrogen-vacancy centers in diamond allow for coherent spin-state manipulation at room temperature, which could bring dramatic advances to nanoscale sensing and quantum information technology. We introduce a method for the optical measurement of the spin contrast in dense nitrogen-vacancy (NV) ensembles. This method brings insight into the interplay between the spin contrast and fluorescence lifetime. We show that for improving the spin readout sensitivity in NV ensembles, one should aim at modifying the far-field radiation pattern rather than enhancing the emission rate.

  4. Establishment of a New National Reference Ensemble of Water Triple Point Cells

    Science.gov (United States)

    Senn, Remo

    2017-10-01

    The results of the Bilateral Comparison EURAMET.T-K3.5 (w/VSL, The Netherlands) with the goal to link Switzerland's ITS-90 realization (Ar to Al) to the latest key comparisons gave strong indications for a discrepancy in the realization of the triple point of water. Due to the age of the cells of about twenty years, it was decided to replace the complete reference ensemble with new "state-of-the-art" cells. Three new water triple point cells from three different suppliers were purchased, as well as a new maintenance bath for an additional improvement of the realization. In several loops measurements were taken, each cell of both ensembles intercompared, and the deviations and characteristics determined. The measurements show a significant lower average value of the old ensemble of 0.59 ± 0.25 mK (k=2) in comparison with the new one. Likewise, the behavior of the old cells is very unstable with a drift downward during the realization of the triple point. Based on these results the impact of the new ensemble on the ITS-90 realization from Ar to Al was calculated and set in the context to performed calibrations and their related uncertainties in the past. This paper presents the instrumentation, cells, measurement procedure, results, uncertainties and impact of the new national reference ensemble of water triple point cells on the current ITS-90 realization in Switzerland.

  5. Response of ENSO amplitude to global warming in CESM large ensemble: uncertainty due to internal variability

    Science.gov (United States)

    Zheng, Xiao-Tong; Hui, Chang; Yeh, Sang-Wook

    2018-06-01

    El Niño-Southern Oscillation (ENSO) is the dominant mode of variability in the coupled ocean-atmospheric system. Future projections of ENSO change under global warming are highly uncertain among models. In this study, the effect of internal variability on ENSO amplitude change in future climate projections is investigated based on a 40-member ensemble from the Community Earth System Model Large Ensemble (CESM-LE) project. A large uncertainty is identified among ensemble members due to internal variability. The inter-member diversity is associated with a zonal dipole pattern of sea surface temperature (SST) change in the mean along the equator, which is similar to the second empirical orthogonal function (EOF) mode of tropical Pacific decadal variability (TPDV) in the unforced control simulation. The uncertainty in CESM-LE is comparable in magnitude to that among models of the Coupled Model Intercomparison Project phase 5 (CMIP5), suggesting the contribution of internal variability to the intermodel uncertainty in ENSO amplitude change. However, the causations between changes in ENSO amplitude and the mean state are distinct between CESM-LE and CMIP5 ensemble. The CESM-LE results indicate that a large ensemble of 15 members is needed to separate the relative contributions to ENSO amplitude change over the twenty-first century between forced response and internal variability.

  6. A Hyper-Heuristic Ensemble Method for Static Job-Shop Scheduling.

    Science.gov (United States)

    Hart, Emma; Sim, Kevin

    2016-01-01

    We describe a new hyper-heuristic method NELLI-GP for solving job-shop scheduling problems (JSSP) that evolves an ensemble of heuristics. The ensemble adopts a divide-and-conquer approach in which each heuristic solves a unique subset of the instance set considered. NELLI-GP extends an existing ensemble method called NELLI by introducing a novel heuristic generator that evolves heuristics composed of linear sequences of dispatching rules: each rule is represented using a tree structure and is itself evolved. Following a training period, the ensemble is shown to outperform both existing dispatching rules and a standard genetic programming algorithm on a large set of new test instances. In addition, it obtains superior results on a set of 210 benchmark problems from the literature when compared to two state-of-the-art hyper-heuristic approaches. Further analysis of the relationship between heuristics in the evolved ensemble and the instances each solves provides new insights into features that might describe similar instances.

  7. Preparation of denatured sup(99m)Tc labeled HSA aerosols of different median diameters for various imaging studies

    Energy Technology Data Exchange (ETDEWEB)

    Raghunath, B.; Kotrappa, P.; Soni, P.S.; Ganatra, R.D. (Bhabha Atomic Research Centre, Bombay (India))

    1982-02-01

    The preparation of denatured sup(99m)Tc-labelled human serum albumin (HSA) aerosols of different median diameters is described using the BARC (Bhabha Atomic Research Centre) dry aerosol generation and delivery system. The applications of these radioactive aerosols are demonstrated in aerosol scintigraphy of lungs, mucociliary movement studies and lymphoscintigraphy in rabbits. It is concluded that the BARC system gives a simplified, rapid and versatile procedure for generation of denatured volume tagged HSA aerosols for a variety of clinical applications.

  8. A novel test method for measuring the thermal properties of clothing ensembles under dynamic conditions

    International Nuclear Information System (INIS)

    Wan, X; Fan, J

    2008-01-01

    The dynamic thermal properties of clothing ensembles are important to thermal transient comfort, but have so far not been properly quantified. In this paper, a novel test procedure and new index based on measurements on the sweating fabric manikin-Walter are proposed to quantify and measure the dynamic thermal properties of clothing ensembles. Experiments showed that the new index is correlated to the changing rate of the body temperature of the wearer, which is an important indicator of thermal transient comfort. Clothing ensembles having higher values of the index means the wearer will have a faster changing rate of body temperature and shorter duration before approaching a dangerous thermo-physiological state, when he changes from 'resting' to 'exercising' mode. Clothing should therefore be designed to reduce the value of the index

  9. Hybrid quantum circuit with a superconducting qubit coupled to an electron spin ensemble

    Energy Technology Data Exchange (ETDEWEB)

    Kubo, Yuimaru; Grezes, Cecile; Vion, Denis; Esteve, Daniel; Bertet, Patrice [Quantronics Group, SPEC (CNRS URA 2464), CEA-Saclay, 91191 Gif-sur-Yvette (France); Diniz, Igor; Auffeves, Alexia [Institut Neel, CNRS, BP 166, 38042 Grenoble (France); Isoya, Jun-ichi [Research Center for Knowledge Communities, University of Tsukuba, 305-8550 Tsukuba (Japan); Jacques, Vincent; Dreau, Anais; Roch, Jean-Francois [LPQM (CNRS, UMR 8537), Ecole Normale Superieure de Cachan, 94235 Cachan (France)

    2013-07-01

    We report the experimental realization of a hybrid quantum circuit combining a superconducting qubit and an ensemble of electronic spins. The qubit, of the transmon type, is coherently coupled to the spin ensemble consisting of nitrogen-vacancy (NV) centers in a diamond crystal via a frequency-tunable superconducting resonator acting as a quantum bus. Using this circuit, we prepare arbitrary superpositions of the qubit states that we store into collective excitations of the spin ensemble and retrieve back into the qubit. We also report a new method for detecting the magnetic resonance of electronic spins at low temperature with a qubit using the hybrid quantum circuit, as well as our recent progress on spin echo experiments.

  10. Wang-Landau Reaction Ensemble Method: Simulation of Weak Polyelectrolytes and General Acid-Base Reactions.

    Science.gov (United States)

    Landsgesell, Jonas; Holm, Christian; Smiatek, Jens

    2017-02-14

    We present a novel method for the study of weak polyelectrolytes and general acid-base reactions in molecular dynamics and Monte Carlo simulations. The approach combines the advantages of the reaction ensemble and the Wang-Landau sampling method. Deprotonation and protonation reactions are simulated explicitly with the help of the reaction ensemble method, while the accurate sampling of the corresponding phase space is achieved by the Wang-Landau approach. The combination of both techniques provides a sufficient statistical accuracy such that meaningful estimates for the density of states and the partition sum can be obtained. With regard to these estimates, several thermodynamic observables like the heat capacity or reaction free energies can be calculated. We demonstrate that the computation times for the calculation of titration curves with a high statistical accuracy can be significantly decreased when compared to the original reaction ensemble method. The applicability of our approach is validated by the study of weak polyelectrolytes and their thermodynamic properties.

  11. Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

    Science.gov (United States)

    Gould, Tim; Kronik, Leeor; Pittalis, Stefano

    2018-05-01

    By studying the lowest excitations of an exactly solvable one-dimensional soft-Coulomb molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfer processes. Furthermore, we compute the approximate excitation energies obtained by using the exact ensemble densities in the recently formulated ensemble Hartree-exchange theory [T. Gould and S. Pittalis, Phys. Rev. Lett. 119, 243001 (2017)]. Remarkably, our results show that triplet excitations are accurately reproduced across a dissociation curve in all cases tested, even in systems where ground state energies are poor due to strong static correlations. Singlet excitations exhibit larger deviations from exact results but are still reproduced semi-quantitatively.

  12. Data assimilation for groundwater flow modelling using Unbiased Ensemble Square Root Filter: Case study in Guantao, North China Plain

    Science.gov (United States)

    Li, N.; Kinzelbach, W.; Li, H.; Li, W.; Chen, F.; Wang, L.

    2017-12-01

    Data assimilation techniques are widely used in hydrology to improve the reliability of hydrological models and to reduce model predictive uncertainties. This provides critical information for decision makers in water resources management. This study aims to evaluate a data assimilation system for the Guantao groundwater flow model coupled with a one-dimensional soil column simulation (Hydrus 1D) using an Unbiased Ensemble Square Root Filter (UnEnSRF) originating from the Ensemble Kalman Filter (EnKF) to update parameters and states, separately or simultaneously. To simplify the coupling between unsaturated and saturated zone, a linear relationship obtained from analyzing inputs to and outputs from Hydrus 1D is applied in the data assimilation process. Unlike EnKF, the UnEnSRF updates parameter ensemble mean and ensemble perturbations separately. In order to keep the ensemble filter working well during the data assimilation, two factors are introduced in the study. One is called damping factor to dampen the update amplitude of the posterior ensemble mean to avoid nonrealistic values. The other is called inflation factor to relax the posterior ensemble perturbations close to prior to avoid filter inbreeding problems. The sensitivities of the two factors are studied and their favorable values for the Guantao model are determined. The appropriate observation error and ensemble size were also determined to facilitate the further analysis. This study demonstrated that the data assimilation of both model parameters and states gives a smaller model prediction error but with larger uncertainty while the data assimilation of only model states provides a smaller predictive uncertainty but with a larger model prediction error. Data assimilation in a groundwater flow model will improve model prediction and at the same time make the model converge to the true parameters, which provides a successful base for applications in real time modelling or real time controlling strategies

  13. Essential roles of protein-solvent many-body correlation in solvent-entropy effect on protein folding and denaturation: Comparison between hard-sphere solvent and water

    International Nuclear Information System (INIS)

    Oshima, Hiraku; Kinoshita, Masahiro

    2015-01-01

    In earlier works, we showed that the entropic effect originating from the translational displacement of water molecules plays the pivotal role in protein folding and denaturation. The two different solvent models, hard-sphere solvent and model water, were employed in theoretical methods wherein the entropic effect was treated as an essential factor. However, there were similarities and differences in the results obtained from the two solvent models. In the present work, to unveil the physical origins of the similarities and differences, we simultaneously consider structural transition, cold denaturation, and pressure denaturation for the same protein by employing the two solvent models and considering three different thermodynamic states for each solvent model. The solvent-entropy change upon protein folding/unfolding is decomposed into the protein-solvent pair (PA) and many-body (MB) correlation components using the integral equation theories. Each component is further decomposed into the excluded-volume (EV) and solvent-accessible surface (SAS) terms by applying the morphometric approach. The four physically insightful constituents, (PA, EV), (PA, SAS), (MB, EV), and (MB, SAS), are thus obtained. Moreover, (MB, SAS) is discussed by dividing it into two factors. This all-inclusive investigation leads to the following results: (1) the protein-water many-body correlation always plays critical roles in a variety of folding/unfolding processes; (2) the hard-sphere solvent model fails when it does not correctly reproduce the protein-water many-body correlation; (3) the hard-sphere solvent model becomes problematic when the dependence of the many-body correlation on the solvent number density and temperature is essential: it is not quite suited to studies on cold and pressure denaturating of a protein; (4) when the temperature and solvent number density are limited to the ambient values, the hard-sphere solvent model is usually successful; and (5) even at the ambient

  14. JuPOETs: a constrained multiobjective optimization approach to estimate biochemical model ensembles in the Julia programming language.

    Science.gov (United States)

    Bassen, David M; Vilkhovoy, Michael; Minot, Mason; Butcher, Jonathan T; Varner, Jeffrey D

    2017-01-25

    Ensemble modeling is a promising approach for obtaining robust predictions and coarse grained population behavior in deterministic mathematical models. Ensemble approaches address model uncertainty by using parameter or model families instead of single best-fit parameters or fixed model structures. Parameter ensembles can be selected based upon simulation error, along with other criteria such as diversity or steady-state performance. Simulations using parameter ensembles can estimate confidence intervals on model variables, and robustly constrain model predictions, despite having many poorly constrained parameters. In this software note, we present a multiobjective based technique to estimate parameter or models ensembles, the Pareto Optimal Ensemble Technique in the Julia programming language (JuPOETs). JuPOETs integrates simulated annealing with Pareto optimality to estimate ensembles on or near the optimal tradeoff surface between competing training objectives. We demonstrate JuPOETs on a suite of multiobjective problems, including test functions with parameter bounds and system constraints as well as for the identification of a proof-of-concept biochemical model with four conflicting training objectives. JuPOETs identified optimal or near optimal solutions approximately six-fold faster than a corresponding implementation in Octave for the suite of test functions. For the proof-of-concept biochemical model, JuPOETs produced an ensemble of parameters that gave both the mean of the training data for conflicting data sets, while simultaneously estimating parameter sets that performed well on each of the individual objective functions. JuPOETs is a promising approach for the estimation of parameter and model ensembles using multiobjective optimization. JuPOETs can be adapted to solve many problem types, including mixed binary and continuous variable types, bilevel optimization problems and constrained problems without altering the base algorithm. JuPOETs is open

  15. Phase Locking a Clock Oscillator to a Coherent Atomic Ensemble

    Directory of Open Access Journals (Sweden)

    R. Kohlhaas

    2015-04-01

    Full Text Available The sensitivity of an atomic interferometer increases when the phase evolution of its quantum superposition state is measured over a longer interrogation interval. In practice, a limit is set by the measurement process, which returns not the phase but its projection in terms of population difference on two energetic levels. The phase interval over which the relation can be inverted is thus limited to the interval [-π/2,π/2]; going beyond it introduces an ambiguity in the readout, hence a sensitivity loss. Here, we extend the unambiguous interval to probe the phase evolution of an atomic ensemble using coherence-preserving measurements and phase corrections, and demonstrate the phase lock of the clock oscillator to an atomic superposition state. We propose a protocol based on the phase lock to improve atomic clocks limited by local oscillator noise, and foresee the application to other atomic interferometers such as inertial sensors.

  16. Data assimilation in integrated hydrological modeling using ensemble Kalman filtering

    DEFF Research Database (Denmark)

    Rasmussen, Jørn; Madsen, H.; Jensen, Karsten Høgh

    2015-01-01

    Groundwater head and stream discharge is assimilated using the ensemble transform Kalman filter in an integrated hydrological model with the aim of studying the relationship between the filter performance and the ensemble size. In an attempt to reduce the required number of ensemble members...... and estimating parameters requires a much larger ensemble size than just assimilating groundwater head observations. However, the required ensemble size can be greatly reduced with the use of adaptive localization, which by far outperforms distance-based localization. The study is conducted using synthetic data...

  17. Decision tree ensembles for online operation of large smart grids

    International Nuclear Information System (INIS)

    Steer, Kent C.B.; Wirth, Andrew; Halgamuge, Saman K.

    2012-01-01

    Highlights: ► We present a new technique for the online control of large smart grids. ► We use a Decision Tree Ensemble in a Receding Horizon Controller. ► Decision Trees can approximate online optimisation approaches. ► Decision Trees can make adjustments to their output in real time. ► The new technique outperforms heuristic online optimisation approaches. - Abstract: Smart grids utilise omnidirectional data transfer to operate a network of energy resources. Associated technologies present operators with greater control over system elements and more detailed information on the system state. While these features may improve the theoretical optimal operating performance, determining the optimal operating strategy becomes more difficult. In this paper, we show how a decision tree ensemble or ‘forest’ can produce a near-optimal control strategy in real time. The approach substitutes the decision forest for the simulation–optimisation sub-routine commonly employed in receding horizon controllers. The method is demonstrated on a small and a large network, and compared to controllers employing particle swarm optimisation and evolutionary strategies. For the smaller network the proposed method performs comparably in terms of total energy usage, but delivers a greater demand deficit. On the larger network the proposed method is superior with respect to all measures. We conclude that the method is useful when the time required to evaluate possible strategies via simulation is high.

  18. Statistical hadronization and hadronic micro-canonical ensemble II

    International Nuclear Information System (INIS)

    Becattini, F.; Ferroni, L.

    2004-01-01

    We present a Monte Carlo calculation of the micro-canonical ensemble of the ideal hadron-resonance gas including all known states up to a mass of about 1.8 GeV and full quantum statistics. The micro-canonical average multiplicities of the various hadron species are found to converge to the canonical ones for moderately low values of the total energy, around 8 GeV, thus bearing out previous analyses of hadronic multiplicities in the canonical ensemble. The main numerical computing method is an importance sampling Monte Carlo algorithm using the product of Poisson distributions to generate multi-hadronic channels. It is shown that the use of this multi-Poisson distribution allows for an efficient and fast computation of averages, which can be further improved in the limit of very large clusters. We have also studied the fitness of a previously proposed computing method, based on the Metropolis Monte Carlo algorithm, for event generation in the statistical hadronization model. We find that the use of the multi-Poisson distribution as proposal matrix dramatically improves the computation performance. However, due to the correlation of subsequent samples, this method proves to be generally less robust and effective than the importance sampling method. (orig.)

  19. Extension of Kirkwood-Buff theory to the canonical ensemble

    Science.gov (United States)

    Rogers, David M.

    2018-02-01

    Kirkwood-Buff (KB) integrals are notoriously difficult to converge from a canonical simulation because they require estimating the grand-canonical radial distribution. The same essential difficulty is encountered when attempting to estimate the direct correlation function of Ornstein-Zernike theory by inverting the pair correlation functions. We present a new theory that applies to the entire, finite, simulation volume, so that no cutoff issues arise at all. The theory gives the direct correlation function for closed systems, while smoothness of the direct correlation function in reciprocal space allows calculating canonical KB integrals via a well-posed extrapolation to the origin. The present analysis method represents an improvement over previous work because it makes use of the entire simulation volume and its convergence can be accelerated using known properties of the direct correlation function. Using known interaction energy functions can make this extrapolation near perfect accuracy in the low-density case. Because finite size effects are stronger in the canonical than in the grand-canonical ensemble, we state ensemble correction formulas for the chemical potential and the KB coefficients. The new theory is illustrated with both analytical and simulation results on the 1D Ising model and a supercritical Lennard-Jones fluid. For the latter, the finite-size corrections are shown to be small.

  20. On the v-representability of ensemble densities of electron systems

    Science.gov (United States)

    Gonis, A.; Däne, M.

    2018-05-01

    Analogously to the case at zero temperature, where the density of the ground state of an interacting many-particle system determines uniquely (within an arbitrary additive constant) the external potential acting on the system, the thermal average of the density over an ensemble defined by the Boltzmann distribution at the minimum of the thermodynamic potential, or the free energy, determines the external potential uniquely (and not just modulo a constant) acting on a system described by this thermodynamic potential or free energy. The paper describes a formal procedure that generates the domain of a constrained search over general ensembles (at zero or elevated temperatures) that lead to a given density, including as a special case a density thermally averaged at a given temperature, and in the case of a v-representable density determines the external potential leading to the ensemble density. As an immediate consequence of the general formalism, the concept of v-representability is extended beyond the hitherto discussed case of ground state densities to encompass excited states as well. Specific application to thermally averaged densities solves the v-representability problem in connection with the Mermin functional in a manner analogous to that in which this problem was recently settled with respect to the Hohenberg and Kohn functional. The main formalism is illustrated with numerical results for ensembles of one-dimensional, non-interacting systems of particles under a harmonic potential.

  1. Statistical ensembles for money and debt

    Science.gov (United States)

    Viaggiu, Stefano; Lionetto, Andrea; Bargigli, Leonardo; Longo, Michele

    2012-10-01

    We build a statistical ensemble representation of two economic models describing respectively, in simplified terms, a payment system and a credit market. To this purpose we adopt the Boltzmann-Gibbs distribution where the role of the Hamiltonian is taken by the total money supply (i.e. including money created from debt) of a set of interacting economic agents. As a result, we can read the main thermodynamic quantities in terms of monetary ones. In particular, we define for the credit market model a work term which is related to the impact of monetary policy on credit creation. Furthermore, with our formalism we recover and extend some results concerning the temperature of an economic system, previously presented in the literature by considering only the monetary base as a conserved quantity. Finally, we study the statistical ensemble for the Pareto distribution.

  2. ABCD of Beta Ensembles and Topological Strings

    CERN Document Server

    Krefl, Daniel

    2012-01-01

    We study beta-ensembles with Bn, Cn, and Dn eigenvalue measure and their relation with refined topological strings. Our results generalize the familiar connections between local topological strings and matrix models leading to An measure, and illustrate that all those classical eigenvalue ensembles, and their topological string counterparts, are related one to another via various deformations and specializations, quantum shifts and discrete quotients. We review the solution of the Gaussian models via Macdonald identities, and interpret them as conifold theories. The interpolation between the various models is plainly apparent in this case. For general polynomial potential, we calculate the partition function in the multi-cut phase in a perturbative fashion, beyond tree-level in the large-N limit. The relation to refined topological string orientifolds on the corresponding local geometry is discussed along the way.

  3. Various multistage ensembles for prediction of heating energy consumption

    Directory of Open Access Journals (Sweden)

    Radisa Jovanovic

    2015-04-01

    Full Text Available Feedforward neural network models are created for prediction of daily heating energy consumption of a NTNU university campus Gloshaugen using actual measured data for training and testing. Improvement of prediction accuracy is proposed by using neural network ensemble. Previously trained feed-forward neural networks are first separated into clusters, using k-means algorithm, and then the best network of each cluster is chosen as member of an ensemble. Two conventional averaging methods for obtaining ensemble output are applied; simple and weighted. In order to achieve better prediction results, multistage ensemble is investigated. As second level, adaptive neuro-fuzzy inference system with various clustering and membership functions are used to aggregate the selected ensemble members. Feedforward neural network in second stage is also analyzed. It is shown that using ensemble of neural networks can predict heating energy consumption with better accuracy than the best trained single neural network, while the best results are achieved with multistage ensemble.

  4. Modeling Coordination Problems in a Music Ensemble

    DEFF Research Database (Denmark)

    Frimodt-Møller, Søren R.

    2008-01-01

    This paper considers in general terms, how musicians are able to coordinate through rational choices in a situation of (temporary) doubt in an ensemble performance. A fictitious example involving a 5-bar development in an unknown piece of music is analyzed in terms of epistemic logic, more...... to coordinate. Such coordination can be described in terms of Michael Bacharach's theory of variable frames as an aid to solve game theoretic coordination problems....

  5. Microcanonical ensemble formulation of lattice gauge theory

    International Nuclear Information System (INIS)

    Callaway, D.J.E.; Rahman, A.

    1982-01-01

    A new formulation of lattice gauge theory without explicit path integrals or sums is obtained by using the microcanonical ensemble of statistical mechanics. Expectation values in the new formalism are calculated by solving a large set of coupled, nonlinear, ordinary differential equations. The average plaquette for compact electrodynamics calculated in this fashion agrees with standard Monte Carlo results. Possible advantages of the microcanonical method in applications to fermionic systems are discussed

  6. Ensemble forecasts of road surface temperatures

    Czech Academy of Sciences Publication Activity Database

    Sokol, Zbyněk; Bližňák, Vojtěch; Sedlák, Pavel; Zacharov, Petr, jr.; Pešice, Petr; Škuthan, M.

    2017-01-01

    Roč. 187, 1 May (2017), s. 33-41 ISSN 0169-8095 R&D Projects: GA ČR GA13-34856S; GA TA ČR(CZ) TA01031509 Institutional support: RVO:68378289 Keywords : ensemble prediction * road surface temperature * road weather forecast Subject RIV: DG - Athmosphere Sciences, Meteorology OBOR OECD: Meteorology and atmospheric sciences Impact factor: 3.778, year: 2016 http://www.sciencedirect.com/science/article/pii/S0169809516307311

  7. Modeling polydispersive ensembles of diamond nanoparticles

    International Nuclear Information System (INIS)

    Barnard, Amanda S

    2013-01-01

    While significant progress has been made toward production of monodispersed samples of a variety of nanoparticles, in cases such as diamond nanoparticles (nanodiamonds) a significant degree of polydispersivity persists, so scaling-up of laboratory applications to industrial levels has its challenges. In many cases, however, monodispersivity is not essential for reliable application, provided that the inevitable uncertainties are just as predictable as the functional properties. As computational methods of materials design are becoming more widespread, there is a growing need for robust methods for modeling ensembles of nanoparticles, that capture the structural complexity characteristic of real specimens. In this paper we present a simple statistical approach to modeling of ensembles of nanoparticles, and apply it to nanodiamond, based on sets of individual simulations that have been carefully selected to describe specific structural sources that are responsible for scattering of fundamental properties, and that are typically difficult to eliminate experimentally. For the purposes of demonstration we show how scattering in the Fermi energy and the electronic band gap are related to different structural variations (sources), and how these results can be combined strategically to yield statistically significant predictions of the properties of an entire ensemble of nanodiamonds, rather than merely one individual ‘model’ particle or a non-representative sub-set. (paper)

  8. Ensemble Clustering using Semidefinite Programming with Applications.

    Science.gov (United States)

    Singh, Vikas; Mukherjee, Lopamudra; Peng, Jiming; Xu, Jinhui

    2010-05-01

    In this paper, we study the ensemble clustering problem, where the input is in the form of multiple clustering solutions. The goal of ensemble clustering algorithms is to aggregate the solutions into one solution that maximizes the agreement in the input ensemble. We obtain several new results for this problem. Specifically, we show that the notion of agreement under such circumstances can be better captured using a 2D string encoding rather than a voting strategy, which is common among existing approaches. Our optimization proceeds by first constructing a non-linear objective function which is then transformed into a 0-1 Semidefinite program (SDP) using novel convexification techniques. This model can be subsequently relaxed to a polynomial time solvable SDP. In addition to the theoretical contributions, our experimental results on standard machine learning and synthetic datasets show that this approach leads to improvements not only in terms of the proposed agreement measure but also the existing agreement measures based on voting strategies. In addition, we identify several new application scenarios for this problem. These include combining multiple image segmentations and generating tissue maps from multiple-channel Diffusion Tensor brain images to identify the underlying structure of the brain.

  9. Decimated Input Ensembles for Improved Generalization

    Science.gov (United States)

    Tumer, Kagan; Oza, Nikunj C.; Norvig, Peter (Technical Monitor)

    1999-01-01

    Recently, many researchers have demonstrated that using classifier ensembles (e.g., averaging the outputs of multiple classifiers before reaching a classification decision) leads to improved performance for many difficult generalization problems. However, in many domains there are serious impediments to such "turnkey" classification accuracy improvements. Most notable among these is the deleterious effect of highly correlated classifiers on the ensemble performance. One particular solution to this problem is generating "new" training sets by sampling the original one. However, with finite number of patterns, this causes a reduction in the training patterns each classifier sees, often resulting in considerably worsened generalization performance (particularly for high dimensional data domains) for each individual classifier. Generally, this drop in the accuracy of the individual classifier performance more than offsets any potential gains due to combining, unless diversity among classifiers is actively promoted. In this work, we introduce a method that: (1) reduces the correlation among the classifiers; (2) reduces the dimensionality of the data, thus lessening the impact of the 'curse of dimensionality'; and (3) improves the classification performance of the ensemble.

  10. Analysis of microbial diversity on deli slicers using polymerase chain reaction and denaturing gradient gel electrophoresis technologies.

    Science.gov (United States)

    Koo, O K; Mertz, A W; Akins, E L; Sirsat, S A; Neal, J A; Morawicki, R; Crandall, P G; Ricke, S C

    2013-02-01

    Cross-contamination of pathogenic and spoilage bacteria from food-contact surfaces to food products is a serious public health issue. Bacteria may survive and attach to food-contact surfaces by residual food components and/or background bacteria which may subsequently transfer to other food products. Deli slicers, generally used for slicing ready-to-eat products, can serve as potential sources for considerable bacterial transfer. The objective of this study was to assess the extent and distribution of microbial diversity of deli slicers by identification of pathogenic and background bacteria. Slicer-swab samples were collected from restaurants in Arkansas and Texas in the United States. Ten surface areas for each slicer were swabbed using sterile sponges. Denaturing gradient gel electrophoresis (DGGE) was applied to investigate the fingerprint of samples, and each band was further identified by sequence analysis. Pseudomonads were identified as the dominant bacteria followed by Enterobacteriaceae family, and lactic acid bacteria such as Lactococcus lactis and Streptococcus thermophilus were also found. Bacterial distribution was similar for all surface areas, while the blade guard exhibited the greatest diversity. This study provides a profile of the microbial ecology of slicers using DGGE to develop more specific sanitation practices and to reduce cross-contamination during slicing. © 2012 The Society for Applied Microbiology.

  11. EnsembleGraph: Interactive Visual Analysis of Spatial-Temporal Behavior for Ensemble Simulation Data

    Energy Technology Data Exchange (ETDEWEB)

    Shu, Qingya; Guo, Hanqi; Che, Limei; Yuan, Xiaoru; Liu, Junfeng; Liang, Jie

    2016-04-19

    We present a novel visualization framework—EnsembleGraph— for analyzing ensemble simulation data, in order to help scientists understand behavior similarities between ensemble members over space and time. A graph-based representation is used to visualize individual spatiotemporal regions with similar behaviors, which are extracted by hierarchical clustering algorithms. A user interface with multiple-linked views is provided, which enables users to explore, locate, and compare regions that have similar behaviors between and then users can investigate and analyze the selected regions in detail. The driving application of this paper is the studies on regional emission influences over tropospheric ozone, which is based on ensemble simulations conducted with different anthropogenic emission absences using the MOZART-4 (model of ozone and related tracers, version 4) model. We demonstrate the effectiveness of our method by visualizing the MOZART-4 ensemble simulation data and evaluating the relative regional emission influences on tropospheric ozone concentrations. Positive feedbacks from domain experts and two case studies prove efficiency of our method.

  12. Deciphering allogeneic antibody response against native and denatured HLA epitopes in organ transplantation.

    Science.gov (United States)

    Visentin, Jonathan; Guidicelli, Gwendaline; Moreau, Jean-François; Lee, Jar-How; Taupin, Jean-Luc

    2015-07-01

    Anti-HLA donor-specific antibodies are deleterious for organ transplant survival. Class I HLA donor-specific antibodies are identified by using the Luminex single antigen beads (LSAB) assay, which also detects anti-denatured HLA antibodies (anti-dHLAs). Anti-dHLAs are thought to be unable to recognize native HLA (nHLA) on the cell surface and therefore to be clinically irrelevant. Acid denaturation of nHLA on LSAB allows anti-dHLAs to be discriminated from anti-nHLAs. We previously defined a threshold for the ratio between mean fluorescence intensity against acid-treated (D for denaturation) and nontreated (N) LSAB, D ≥ 1.2 N identifying the anti-dHLAs. However, some anti-dHLAs remained able to bind nHLA on lymphocytes in flow cytometry crossmatches, and some anti-nHLAs conserved significant reactivity toward acid-treated LSAB. After depleting serum anti-nHLA reactivity with HLA-typed cells, we analyzed the residual LSAB reactivity toward nontreated and acid-treated LSABs, and then evaluated the ability of antibodies to recognize nHLA alleles individually. We observed that sera can contain mixtures of anti-nHLAs and anti-dHLAs, or anti-nHLAs recognizing acid-resistant epitopes, all possibly targeting the same allele(s). Therefore, the anti-HLA antibody response can be highly complex and subtle, as is the accurate identification of pathogenic anti-HLA antibodies in human serum. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Stabilizing effect of biochar on soil extracellular enzymes after a denaturing stress.

    Science.gov (United States)

    Elzobair, Khalid A; Stromberger, Mary E; Ippolito, James A

    2016-01-01

    Stabilizing extracellular enzymes may maintain enzymatic activity while protecting enzymes from proteolysis and denaturation. A study determined whether a fast pyrolysis hardwood biochar (CQuest™) would reduce evaporative losses, subsequently stabilizing soil extracellular enzymes and prohibiting potential enzymatic activity loss following a denaturing stress (microwaving). Soil was incubated in the presence of biochar (0%, 1%, 2%, 5%, or 10% by wt.) for 36 days and then exposed to microwave energies (0, 400, 800, 1600, or 3200 J g(-1) soil). Soil enzymes (β-glucosidase, β-d-cellobiosidase, N-acetyl-β-glucosaminidase, phosphatase, leucine aminopeptidase, β-xylosidase) were analyzed by fluorescence-based assays. Biochar amendment reduced leucine aminopeptidase and β-xylosidase potential activity after the incubation period and prior to stress exposure. The 10% biochar rate reduced soil water loss at the lowest stress level (400 J microwave energy g(-1) soil). Enzyme stabilization was demonstrated for β-xylosidase; intermediate biochar application rates prevented a complete loss of this enzyme's potential activity after soil was exposed to 400 (1% biochar treatment) or 1600 (5% biochar treatment) J microwave energy g(-1) soil. Remaining enzyme potential activities were not affected by biochar, and activities decreased with increasing stress levels. We concluded that biochar has the potential to reduce evaporative soil water losses and stabilize certain extracellular enzymes where activity is maintained after a denaturing stress; this effect was biochar rate and enzyme dependent. While biochar may reduce the potential activity of certain soil extracellular enzymes, this phenomenon was not universal as the majority of enzymes assayed in this study were unaffected by exposure to biochar. Copyright © 2015 Elsevier Ltd. All rights reserved.

  14. On the mobility of partially denatured DNA in gel electrophoresis: a theoretical investigation

    Science.gov (United States)

    Sean, David

    There are technologies which exploit a rapid reduction of the gel electrophoretic mobility of DNA arising from partial denaturation. The underlying phenomenon behind these experiments---the mechanisms which reduce the mobility---are not very well understood. Such is the purpose of my thesis. The first chapter provides a brief introduction to the field of polymer physics. The subjects covered are carefully chosen to directly relate to the forthcoming research. There is a published semi-empirical formula used to model the rapid decrease of mobility which is largely considered to be consistent with experimental data. The second chapter of this thesis demonstrates that there is a fundamental confusion in the literature regarding the fitting parameter Lr, in the said formula. By going back to the original derivation, a physical interpretation can be given to L r. This interpretation yields theoretical values which are consistent with what has been published. However, we find that an underlying assumption---that the effect of the denaturation does not depend on its position along the DNA fragment---may systematically overestimate experimental observations of Lr. To measure the impact of this assumption, a simulation model of DNA is presented. The article presented in the third chapter reveals that indeed, the position of the denatured region affects the migration of the DNA fragment. A refined version of the formula which takes these factors into account is proposed. The simulations also reveal that, for certain fields, an unexpected conformation completely dominates during migration of the fragment. This surprising result: a squid-like conformation, is explored in chapter four.

  15. Denaturation of collagen structures and their transformation under the physical and chemical effects

    Science.gov (United States)

    Ivankin, A.; Boldirev, V.; Fadeev, G.; Baburina, M.; Kulikovskii, A.; Vostrikova, N.

    2017-11-01

    The process of denaturation of collagen structures under the influence of physical and chemical factors play an important role in the manufacture of food technology and the production of drugs for medicine and cosmetology. The paper discussed the problem of the combined effects of heat treatment, mechanical dispersion and ultrasonic action on the structural changes of the animal collagen in the presence of weak protonated organic acids. Algorithm combined effects of physical and chemical factors as a result of the formation of the technological properties of products containing collagen has been shown.

  16. Nanometer-Scale Dissection of Chromosomes by Atomic Force Microscopy Combined with Heat-Denaturing Treatment

    Science.gov (United States)

    Tsukamoto, Kazumi; Kuwazaki, Seigo; Yamamoto, Kimiko; Shichiri, Motoharu; Yoshino, Tomoyuki; Ohtani, Toshio; Sugiyama, Shigeru

    2006-03-01

    We have developed a method for dissecting chromosome fragments with a size of a few hundred nanometers by atomic force microscopy (AFM). By using this method, we demonstrated reproducible dissections of silkworm chromosomes in the pachytene phase. The dissected fragments were successfully recovered on the cantilever tips, as confirmed by fluorescent microscopy using fluorescent stained chromosomes. To recover dissected chromosome fragments from a larger chromosome, such as the human metaphase chromosome of a somatic cell, heat denaturation was found to be effective. Further improvements in this method may lead to a novel tool for isolating valuable genes and/or investigating local genome structures in the near future.

  17. Denaturing high-performance liquid chromatography mutation analysis in patients with reduced Protein S levels

    DEFF Research Database (Denmark)

    Bathum, Lise; Münster, Anna-Marie; Nybo, Mads

    2008-01-01

    diagnosis and risk estimation. The aim was to design a high-throughput genetic analysis based on denaturing high-performance liquid chromatography to identify sequence variations in the gene coding for Protein S. PATIENTS: In total, 55 patients referred to the Section of Thrombosis and Haemostasis, Odense......BACKGROUND: Patients with congenital Protein S deficiency have increased risk of venous thromboembolism. However, Protein S levels show large intra-individual variation and the biochemical assays have low accuracy and a high interlaboratory variability. Genetic analysis might aid in a more precise......, giving a precise diagnosis and subsequently a better risk estimation....

  18. DNA denaturation through a model of the partition points on a one-dimensional lattice

    International Nuclear Information System (INIS)

    Mejdani, R.; Huseini, H.

    1994-08-01

    We have shown that by using a model of the partition points gas on a one-dimensional lattice, we can study, besides the saturation curves obtained before for the enzyme kinetics, also the denaturation process, i.e. the breaking of the hydrogen bonds connecting the two strands, under treatment by heat of DNA. We think that this model, as a very simple model and mathematically transparent, can be advantageous for pedagogic goals or other theoretical investigations in chemistry or modern biology. (author). 29 refs, 4 figs

  19. Screening for mutations in the uroporphyrinogen decarboxylase gene using denaturing gradient gel electrophoresis

    DEFF Research Database (Denmark)

    Christiansen, L; Ged, C; Hombrados, I

    1999-01-01

    to exon skipping, and a 2-bp deletion (415-416delTA) resulting in a frameshift and the introduction of a premature stop codon. Heterologous expression and enzymatic studies of the mutant proteins demonstrate that the three mutations leading to shortening or truncation of the UROD protein have no residual......, confirming the heterogeneity of the underlying genetic defects of these diseases. We have established a denaturing gradient gel electrophoresis (DGGE) assay for mutation detection in the UROD gene, enabling the simultaneous screening for known and unknown mutations. The established assay has proved able...

  20. Effect of heating strategies on whey protein denaturation--Revisited by liquid chromatography quadrupole time-of-flight mass spectrometry.

    Science.gov (United States)

    Akkerman, M; Rauh, V M; Christensen, M; Johansen, L B; Hammershøj, M; Larsen, L B

    2016-01-01

    Previous standards in the area of effect of heat treatment processes on milk protein denaturation were based primarily on laboratory-scale analysis and determination of denaturation degrees by, for example, electrophoresis. In this study, whey protein denaturation was revisited by pilot-scale heating strategies and liquid chromatography quadrupole time-of-flight mass spectrometer (LC/MC Q-TOF) analysis. Skim milk was heat treated by the use of 3 heating strategies, namely plate heat exchanger (PHE), tubular heat exchanger (THE), and direct steam injection (DSI), under various heating temperatures (T) and holding times. The effect of heating strategy on the degree of denaturation of β-lactoglobulin and α-lactalbumin was determined using LC/MC Q-TOF of pH 4.5-soluble whey proteins. Furthermore, effect of heating strategy on the rennet-induced coagulation properties was studied by oscillatory rheometry. In addition, rennet-induced coagulation of heat-treated micellar casein concentrate subjected to PHE was studied. For skim milk, the whey protein denaturation increased significantly as T and holding time increased, regardless of heating method. High denaturation degrees were obtained for T >100°C using PHE and THE, whereas DSI resulted in significantly lower denaturation degrees, compared with PHE and THE. Rennet coagulation properties were impaired by increased T and holding time regardless of heating method, although DSI resulted in less impairment compared with PHE and THE. No significant difference was found between THE and PHE for effect on rennet coagulation time, whereas the curd firming rate was significantly larger for THE compared with PHE. Micellar casein concentrate possessed improved rennet coagulation properties compared with skim milk receiving equal heat treatment. Copyright © 2016 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.