Ar(n)HF van der Waals clusters revisited: II. Energetics and HF vibrational frequency shifts from diffusion Monte Carlo calculations on additive and nonadditive potential-energy surfaces for n=1-12.

PubMed

Jiang, Hao; Xu, Minzhong; Hutson, Jeremy M; Bacić, Zlatko

2005-08-01

The ground-state energies and HF vibrational frequency shifts of Ar(n)HF clusters have been calculated on the nonadditive potential-energy surfaces (PESs) for n=2-7 and on the pairwise-additive PESs for the clusters with n=1-12, using the diffusion Monte Carlo (DMC) method. For n>3, the calculations have been performed for the lowest-energy isomer and several higher-lying isomers which are the closest in energy. They provide information about the isomer dependence of the HF redshift, and enable direct comparison with the experimental data recently obtained in helium nanodroplets. The agreement between theory and experiment is excellent, in particular, for the nonadditive DMC redshifts. The relative, incremental redshifts are reproduced accurately even at the lower level of theory, i.e., the DMC and quantum five-dimensional (rigid Ar(n)) calculations on the pairwise-additive PESs. The nonadditive interactions make a significant contribution to the frequency shift, on the order of 10%-12%, and have to be included in the PESs in order for the theory to yield accurate magnitude of the HF redshift. The energy gaps between the DMC ground states of the cluster isomers are very different from the energy separation of their respective minima on the PES, due to the considerable variations in the intermolecular zero-point energy of different Ar(n)HF isomers.

Prospects for inferring pairwise relationships with single nucleotide polymorphisms

Treesearch

Jeffery C. Glaubitz; O. Eugene, Jr. Rhodes; J. Andrew DeWoody

2003-01-01

An extraordinarily large number of single nucleotide polymorphisms (SNPs) are now available in humans as well as in other model organisms. Technological advancements may soon make it feasible to assay hundreds of SNPs in virtually any organism of interest. One potential application of SNPs is the determination of pairwise genetic relationships in populations without...

A shape prior-based MRF model for 3D masseter muscle segmentation

NASA Astrophysics Data System (ADS)

Majeed, Tahir; Fundana, Ketut; Lüthi, Marcel; Beinemann, Jörg; Cattin, Philippe

2012-02-01

Medical image segmentation is generally an ill-posed problem that can only be solved by incorporating prior knowledge. The ambiguities arise due to the presence of noise, weak edges, imaging artifacts, inhomogeneous interior and adjacent anatomical structures having similar intensity profile as the target structure. In this paper we propose a novel approach to segment the masseter muscle using the graph-cut incorporating additional 3D shape priors in CT datasets, which is robust to noise; artifacts; and shape deformations. The main contribution of this paper is in translating the 3D shape knowledge into both unary and pairwise potentials of the Markov Random Field (MRF). The segmentation task is casted as a Maximum-A-Posteriori (MAP) estimation of the MRF. Graph-cut is then used to obtain the global minimum which results in the segmentation of the masseter muscle. The method is tested on 21 CT datasets of the masseter muscle, which are noisy with almost all possessing mild to severe imaging artifacts such as high-density artifacts caused by e.g. the very common dental fillings and dental implants. We show that the proposed technique produces clinically acceptable results to the challenging problem of muscle segmentation, and further provide a quantitative and qualitative comparison with other methods. We statistically show that adding additional shape prior into both unary and pairwise potentials can increase the robustness of the proposed method in noisy datasets.

Unjamming in models with analytic pairwise potentials

NASA Astrophysics Data System (ADS)

Kooij, Stefan; Lerner, Edan

2017-06-01

Canonical models for studying the unjamming scenario in systems of soft repulsive particles assume pairwise potentials with a sharp cutoff in the interaction range. The sharp cutoff renders the potential nonanalytic but makes it possible to describe many properties of the solid in terms of the coordination number z , which has an unambiguous definition in these cases. Pairwise potentials without a sharp cutoff in the interaction range have not been studied in this context, but should in fact be considered to understand the relevance of the unjamming phenomenology in systems where such a cutoff is not present. In this work we explore two systems with such interactions: an inverse power law and an exponentially decaying pairwise potential, with the control parameters being the exponent (of the inverse power law) for the former and the number density for the latter. Both systems are shown to exhibit the characteristic features of the unjamming transition, among which are the vanishing of the shear-to-bulk modulus ratio and the emergence of an excess of low-frequency vibrational modes. We establish a relation between the pressure-to-bulk modulus ratio and the distance to unjamming in each of our model systems. This allows us to predict the dependence of other key observables on the distance to unjamming. Our results provide the means for a quantitative estimation of the proximity of generic glass-forming models to the unjamming transition in the absence of a clear-cut definition of the coordination number and highlight the general irrelevance of nonaffine contributions to the bulk modulus.

Unjamming in models with analytic pairwise potentials.

PubMed

Kooij, Stefan; Lerner, Edan

2017-06-01

Canonical models for studying the unjamming scenario in systems of soft repulsive particles assume pairwise potentials with a sharp cutoff in the interaction range. The sharp cutoff renders the potential nonanalytic but makes it possible to describe many properties of the solid in terms of the coordination number z, which has an unambiguous definition in these cases. Pairwise potentials without a sharp cutoff in the interaction range have not been studied in this context, but should in fact be considered to understand the relevance of the unjamming phenomenology in systems where such a cutoff is not present. In this work we explore two systems with such interactions: an inverse power law and an exponentially decaying pairwise potential, with the control parameters being the exponent (of the inverse power law) for the former and the number density for the latter. Both systems are shown to exhibit the characteristic features of the unjamming transition, among which are the vanishing of the shear-to-bulk modulus ratio and the emergence of an excess of low-frequency vibrational modes. We establish a relation between the pressure-to-bulk modulus ratio and the distance to unjamming in each of our model systems. This allows us to predict the dependence of other key observables on the distance to unjamming. Our results provide the means for a quantitative estimation of the proximity of generic glass-forming models to the unjamming transition in the absence of a clear-cut definition of the coordination number and highlight the general irrelevance of nonaffine contributions to the bulk modulus.

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

PubMed Central

2015-01-01

Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. In addition, the same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies. PMID:26113956

Pairwise contact energy statistical potentials can help to find probability of point mutations.

PubMed

Saravanan, K M; Suvaithenamudhan, S; Parthasarathy, S; Selvaraj, S

2017-01-01

To adopt a particular fold, a protein requires several interactions between its amino acid residues. The energetic contribution of these residue-residue interactions can be approximated by extracting statistical potentials from known high resolution structures. Several methods based on statistical potentials extracted from unrelated proteins are found to make a better prediction of probability of point mutations. We postulate that the statistical potentials extracted from known structures of similar folds with varying sequence identity can be a powerful tool to examine probability of point mutation. By keeping this in mind, we have derived pairwise residue and atomic contact energy potentials for the different functional families that adopt the (α/β) 8 TIM-Barrel fold. We carried out computational point mutations at various conserved residue positions in yeast Triose phosphate isomerase enzyme for which experimental results are already reported. We have also performed molecular dynamics simulations on a subset of point mutants to make a comparative study. The difference in pairwise residue and atomic contact energy of wildtype and various point mutations reveals probability of mutations at a particular position. Interestingly, we found that our computational prediction agrees with the experimental studies of Silverman et al. (Proc Natl Acad Sci 2001;98:3092-3097) and perform better prediction than i Mutant and Cologne University Protein Stability Analysis Tool. The present work thus suggests deriving pairwise contact energy potentials and molecular dynamics simulations of functionally important folds could help us to predict probability of point mutations which may ultimately reduce the time and cost of mutation experiments. Proteins 2016; 85:54-64. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

A Comparative Study of Pairwise Learning Methods Based on Kernel Ridge Regression.

PubMed

Stock, Michiel; Pahikkala, Tapio; Airola, Antti; De Baets, Bernard; Waegeman, Willem

2018-06-12

Many machine learning problems can be formulated as predicting labels for a pair of objects. Problems of that kind are often referred to as pairwise learning, dyadic prediction, or network inference problems. During the past decade, kernel methods have played a dominant role in pairwise learning. They still obtain a state-of-the-art predictive performance, but a theoretical analysis of their behavior has been underexplored in the machine learning literature. In this work we review and unify kernel-based algorithms that are commonly used in different pairwise learning settings, ranging from matrix filtering to zero-shot learning. To this end, we focus on closed-form efficient instantiations of Kronecker kernel ridge regression. We show that independent task kernel ridge regression, two-step kernel ridge regression, and a linear matrix filter arise naturally as a special case of Kronecker kernel ridge regression, implying that all these methods implicitly minimize a squared loss. In addition, we analyze universality, consistency, and spectral filtering properties. Our theoretical results provide valuable insights into assessing the advantages and limitations of existing pairwise learning methods.

Shaped Ceria Nanocrystals Catalyze Efficient and Selective Para-Hydrogen-Enhanced Polarization.

PubMed

Zhao, Evan W; Zheng, Haibin; Zhou, Ronghui; Hagelin-Weaver, Helena E; Bowers, Clifford R

2015-11-23

Intense para-hydrogen-enhanced NMR signals are observed in the hydrogenation of propene and propyne over ceria nanocubes, nano-octahedra, and nanorods. The well-defined ceria shapes, synthesized by a hydrothermal method, expose different crystalline facets with various oxygen vacancy densities, which are known to play a role in hydrogenation and oxidation catalysis. While the catalytic activity of the hydrogenation of propene over ceria is strongly facet-dependent, the pairwise selectivity is low (2.4% at 375 °C), which is consistent with stepwise H atom transfer, and it is the same for all three nanocrystal shapes. Selective semi-hydrogenation of propyne over ceria nanocubes yields hyperpolarized propene with a similar pairwise selectivity of (2.7% at 300 °C), indicating product formation predominantly by a non-pairwise addition. Ceria is also shown to be an efficient pairwise replacement catalyst for propene. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A configuration space of homologous proteins conserving mutual information and allowing a phylogeny inference based on pair-wise Z-score probabilities.

PubMed

Bastien, Olivier; Ortet, Philippe; Roy, Sylvaine; Maréchal, Eric

2005-03-10

Popular methods to reconstruct molecular phylogenies are based on multiple sequence alignments, in which addition or removal of data may change the resulting tree topology. We have sought a representation of homologous proteins that would conserve the information of pair-wise sequence alignments, respect probabilistic properties of Z-scores (Monte Carlo methods applied to pair-wise comparisons) and be the basis for a novel method of consistent and stable phylogenetic reconstruction. We have built up a spatial representation of protein sequences using concepts from particle physics (configuration space) and respecting a frame of constraints deduced from pair-wise alignment score properties in information theory. The obtained configuration space of homologous proteins (CSHP) allows the representation of real and shuffled sequences, and thereupon an expression of the TULIP theorem for Z-score probabilities. Based on the CSHP, we propose a phylogeny reconstruction using Z-scores. Deduced trees, called TULIP trees, are consistent with multiple-alignment based trees. Furthermore, the TULIP tree reconstruction method provides a solution for some previously reported incongruent results, such as the apicomplexan enolase phylogeny. The CSHP is a unified model that conserves mutual information between proteins in the way physical models conserve energy. Applications include the reconstruction of evolutionary consistent and robust trees, the topology of which is based on a spatial representation that is not reordered after addition or removal of sequences. The CSHP and its assigned phylogenetic topology, provide a powerful and easily updated representation for massive pair-wise genome comparisons based on Z-score computations.

Why rate when you could compare? Using the "EloChoice" package to assess pairwise comparisons of perceived physical strength.

PubMed

Clark, Andrew P; Howard, Kate L; Woods, Andy T; Penton-Voak, Ian S; Neumann, Christof

2018-01-01

We introduce "EloChoice", a package for R which uses Elo rating to assess pairwise comparisons between stimuli in order to measure perceived stimulus characteristics. To demonstrate the package and compare results from forced choice pairwise comparisons to those from more standard single stimulus rating tasks using Likert (or Likert-type) items, we investigated perceptions of physical strength from images of male bodies. The stimulus set comprised images of 82 men standing on a raised platform with minimal clothing. Strength-related anthropometrics and grip strength measurements were available for each man in the set. UK laboratory participants (Study 1) and US online participants (Study 2) viewed all images in both a Likert rating task, to collect mean Likert scores, and a pairwise comparison task, to calculate Elo, mean Elo (mElo), and Bradley-Terry scores. Within both studies, Likert, Elo and Bradley-Terry scores were closely correlated to mElo scores (all rs > 0.95), and all measures were correlated with stimulus grip strength (all rs > 0.38) and body size (all rs > 0.59). However, mElo scores were less variable than Elo scores and were hundreds of times quicker to compute than Bradley-Terry scores. Responses in pairwise comparison trials were 2/3 quicker than in Likert tasks, indicating that participants found pairwise comparisons to be easier. In addition, mElo scores generated from a data set with half the participants randomly excluded produced very comparable results to those produced with Likert scores from the full participant set, indicating that researchers require fewer participants when using pairwise comparisons.

Dynamics of pairwise motions in the Cosmic Web

NASA Astrophysics Data System (ADS)

Hellwing, Wojciech A.

2016-10-01

We present results of analysis of the dark matter (DM) pairwise velocity statistics in different Cosmic Web environments. We use the DM velocity and density field from the Millennium 2 simulation together with the NEXUS+ algorithm to segment the simulation volume into voxels uniquely identifying one of the four possible environments: nodes, filaments, walls or cosmic voids. We show that the PDFs of the mean infall velocities v 12 as well as its spatial dependence together with the perpendicular and parallel velocity dispersions bear a significant signal of the large-scale structure environment in which DM particle pairs are embedded. The pairwise flows are notably colder and have smaller mean magnitude in wall and voids, when compared to much denser environments of filaments and nodes. We discuss on our results, indicating that they are consistent with a simple theoretical predictions for pairwise motions as induced by gravitational instability mechanism. Our results indicate that the Cosmic Web elements are coherent dynamical entities rather than just temporal geometrical associations. In addition it should be possible to observationally test various Cosmic Web finding algorithms by segmenting available peculiar velocity data and studying resulting pairwise velocity statistics.

Threesomes destabilise certain relationships: multispecies interactions between wood decay fungi in natural resources

PubMed Central

Savoury, Melanie; Toledo, Selin; Kingscott-Edmunds, James; Bettridge, Aimee; Waili, Nasra Al; Boddy, Lynne

2017-01-01

Abstract Understanding interspecific interactions is key to explaining and modelling community development and associated ecosystem function. Most interactions research has focused on pairwise combinations, overlooking the complexity of multispecies communities. This study investigated three-way interactions between saprotrophic fungi in wood and across soil, and indicated that pairwise combinations are often inaccurate predictors of the outcomes of multispecies competition in wood block interactions. This inconsistency was especially true of intransitive combinations, resulting in increased species coexistence within the resource. Furthermore, the addition of a third competitor frequently destabilised the otherwise consistent outcomes of pairwise combinations in wood blocks, which occasionally resulted in altered resource decomposition rates, depending on the relative decay abilities of the species involved. Conversely, interaction outcomes in soil microcosms were unaffected by the presence of a third combatant. Multispecies interactions promoted species diversity within natural resources, and made community dynamics less consistent than could be predicted from pairwise interaction studies. PMID:28175239

A tensorial approach to access cognitive workload related to mental arithmetic from EEG functional connectivity estimates.

PubMed

Dimitriadis, S I; Sun, Yu; Kwok, K; Laskaris, N A; Bezerianos, A

2013-01-01

The association of functional connectivity patterns with particular cognitive tasks has long been a topic of interest in neuroscience, e.g., studies of functional connectivity have demonstrated its potential use for decoding various brain states. However, the high-dimensionality of the pairwise functional connectivity limits its usefulness in some real-time applications. In the present study, the methodology of tensor subspace analysis (TSA) is used to reduce the initial high-dimensionality of the pairwise coupling in the original functional connectivity network to a space of condensed descriptive power, which would significantly decrease the computational cost and facilitate the differentiation of brain states. We assess the feasibility of the proposed method on EEG recordings when the subject was performing mental arithmetic task which differ only in the difficulty level (easy: 1-digit addition v.s. 3-digit additions). Two different cortical connective networks were detected, and by comparing the functional connectivity networks in different work states, it was found that the task-difficulty is best reflected in the connectivity structure of sub-graphs extending over parietooccipital sites. Incorporating this data-driven information within original TSA methodology, we succeeded in predicting the difficulty level from connectivity patterns in an efficient way that can be implemented so as to work in real-time.

Pairwise additivity of energy components in protein-ligand binding: The HIV II protease-Indinavir case

NASA Astrophysics Data System (ADS)

Ucisik, Melek N.; Dashti, Danial S.; Faver, John C.; Merz, Kenneth M.

2011-08-01

An energy expansion (binding energy decomposition into n-body interaction terms for n ≥ 2) to express the receptor-ligand binding energy for the fragmented HIV II protease-Indinavir system is described to address the role of cooperativity in ligand binding. The outcome of this energy expansion is compared to the total receptor-ligand binding energy at the Hartree-Fock, density functional theory, and semiempirical levels of theory. We find that the sum of the pairwise interaction energies approximates the total binding energy to ˜82% for HF and to >95% for both the M06-L density functional and PM6-DH2 semiempirical method. The contribution of the three-body interactions amounts to 18.7%, 3.8%, and 1.4% for HF, M06-L, and PM6-DH2, respectively. We find that the expansion can be safely truncated after n = 3. That is, the contribution of the interactions involving more than three parties to the total binding energy of Indinavir to the HIV II protease receptor is negligible. Overall, we find that the two-body terms represent a good approximation to the total binding energy of the system, which points to pairwise additivity in the present case. This basic principle of pairwise additivity is utilized in fragment-based drug design approaches and our results support its continued use. The present results can also aid in the validation of non-bonded terms contained within common force fields and in the correction of systematic errors in physics-based score functions.

Why rate when you could compare? Using the “EloChoice” package to assess pairwise comparisons of perceived physical strength

PubMed Central

Howard, Kate L.; Woods, Andy T.; Penton-Voak, Ian S.; Neumann, Christof

2018-01-01

We introduce “EloChoice”, a package for R which uses Elo rating to assess pairwise comparisons between stimuli in order to measure perceived stimulus characteristics. To demonstrate the package and compare results from forced choice pairwise comparisons to those from more standard single stimulus rating tasks using Likert (or Likert-type) items, we investigated perceptions of physical strength from images of male bodies. The stimulus set comprised images of 82 men standing on a raised platform with minimal clothing. Strength-related anthropometrics and grip strength measurements were available for each man in the set. UK laboratory participants (Study 1) and US online participants (Study 2) viewed all images in both a Likert rating task, to collect mean Likert scores, and a pairwise comparison task, to calculate Elo, mean Elo (mElo), and Bradley-Terry scores. Within both studies, Likert, Elo and Bradley-Terry scores were closely correlated to mElo scores (all rs > 0.95), and all measures were correlated with stimulus grip strength (all rs > 0.38) and body size (all rs > 0.59). However, mElo scores were less variable than Elo scores and were hundreds of times quicker to compute than Bradley-Terry scores. Responses in pairwise comparison trials were 2/3 quicker than in Likert tasks, indicating that participants found pairwise comparisons to be easier. In addition, mElo scores generated from a data set with half the participants randomly excluded produced very comparable results to those produced with Likert scores from the full participant set, indicating that researchers require fewer participants when using pairwise comparisons. PMID:29293615

A general transformation to canonical form for potentials in pairwise interatomic interactions.

PubMed

Walton, Jay R; Rivera-Rivera, Luis A; Lucchese, Robert R; Bevan, John W

2015-06-14

A generalized formulation of explicit force-based transformations is introduced to investigate the concept of a canonical potential in both fundamental chemical and intermolecular bonding. Different classes of representative ground electronic state pairwise interatomic interactions are referenced to a chosen canonical potential illustrating application of such transformations. Specifically, accurately determined potentials of the diatomic molecules H2, H2(+), HF, LiH, argon dimer, and one-dimensional dissociative coordinates in Ar-HBr, OC-HF, and OC-Cl2 are investigated throughout their bound potentials. Advantages of the current formulation for accurately evaluating equilibrium dissociation energies and a fundamentally different unified perspective on nature of intermolecular interactions will be emphasized. In particular, this canonical approach has significance to previous assertions that there is no very fundamental distinction between van der Waals bonding and covalent bonding or for that matter hydrogen and halogen bonds.

Design and coverage of high throughput genotyping arrays optimized for individuals of East Asian, African American, and Latino race/ethnicity using imputation and a novel hybrid SNP selection algorithm.

PubMed

Hoffmann, Thomas J; Zhan, Yiping; Kvale, Mark N; Hesselson, Stephanie E; Gollub, Jeremy; Iribarren, Carlos; Lu, Yontao; Mei, Gangwu; Purdy, Matthew M; Quesenberry, Charles; Rowell, Sarah; Shapero, Michael H; Smethurst, David; Somkin, Carol P; Van den Eeden, Stephen K; Walter, Larry; Webster, Teresa; Whitmer, Rachel A; Finn, Andrea; Schaefer, Catherine; Kwok, Pui-Yan; Risch, Neil

2011-12-01

Four custom Axiom genotyping arrays were designed for a genome-wide association (GWA) study of 100,000 participants from the Kaiser Permanente Research Program on Genes, Environment and Health. The array optimized for individuals of European race/ethnicity was previously described. Here we detail the development of three additional microarrays optimized for individuals of East Asian, African American, and Latino race/ethnicity. For these arrays, we decreased redundancy of high-performing SNPs to increase SNP capacity. The East Asian array was designed using greedy pairwise SNP selection. However, removing SNPs from the target set based on imputation coverage is more efficient than pairwise tagging. Therefore, we developed a novel hybrid SNP selection method for the African American and Latino arrays utilizing rounds of greedy pairwise SNP selection, followed by removal from the target set of SNPs covered by imputation. The arrays provide excellent genome-wide coverage and are valuable additions for large-scale GWA studies. Copyright © 2011 Elsevier Inc. All rights reserved.

Pairwise Trajectory Management (PTM): Concept Description and Documentation

NASA Technical Reports Server (NTRS)

Jones, Kenneth M.; Graff, Thomas J.; Carreno, Victor; Chartrand, Ryan C.; Kibler, Jennifer L.

2018-01-01

Pairwise Trajectory Management (PTM) is an Interval Management (IM) concept that utilizes airborne and ground-based capabilities to enable the implementation of airborne pairwise spacing capabilities in oceanic regions. The goal of PTM is to use airborne surveillance and tools to manage an "at or greater than" inter-aircraft spacing. Due to the accuracy of Automatic Dependent Surveillance-Broadcast (ADS-B) information and the use of airborne spacing guidance, the minimum PTM spacing distance will be less than distances a controller can support with current automation systems that support oceanic operations. Ground tools assist the controller in evaluating the traffic picture and determining appropriate PTM clearances to be issued. Avionics systems provide guidance information that allows the flight crew to conform to the PTM clearance issued by the controller. The combination of a reduced minimum distance and airborne spacing management will increase the capacity and efficiency of aircraft operations at a given altitude or volume of airspace. This document provides an overview of the proposed application, a description of several key scenarios, a high level discussion of expected air and ground equipment and procedure changes, a description of a NASA human-machine interface (HMI) prototype for the flight crew that would support PTM operations, and initial benefits analysis results. Additionally, included as appendices, are the following documents: the PTM Operational Services and Environment Definition (OSED) document and a companion "Future Considerations for the Pairwise Trajectory Management (PTM) Concept: Potential Future Updates for the PTM OSED" paper, a detailed description of the PTM algorithm and PTM Limit Mach rules, initial PTM safety requirements and safety assessment documents, a detailed description of the design, development, and initial evaluations of the proposed flight crew HMI, an overview of the methodology and results of PTM pilot training requirements focus group and human-in-the-loop testing activities, and the PTM Pilot Guide.

Cosmology with the pairwise kinematic SZ effect: Calibration and validation using hydrodynamical simulations

NASA Astrophysics Data System (ADS)

Soergel, Bjoern; Saro, Alexandro; Giannantonio, Tommaso; Efstathiou, George; Dolag, Klaus

2018-05-01

We study the potential of the kinematic SZ effect as a probe for cosmology, focusing on the pairwise method. The main challenge is disentangling the cosmologically interesting mean pairwise velocity from the cluster optical depth and the associated uncertainties on the baryonic physics in clusters. Furthermore, the pairwise kSZ signal might be affected by internal cluster motions or correlations between velocity and optical depth. We investigate these effects using the Magneticum cosmological hydrodynamical simulations, one of the largest simulations of this kind performed to date. We produce tSZ and kSZ maps with an area of ≃ 1600 deg2, and the corresponding cluster catalogues with M500c ≳ 3 × 1013 h-1M⊙ and z ≲ 2. From these data sets we calibrate a scaling relation between the average Compton-y parameter and optical depth. We show that this relation can be used to recover an accurate estimate of the mean pairwise velocity from the kSZ effect, and that this effect can be used as an important probe of cosmology. We discuss the impact of theoretical and observational systematic effects, and find that further work on feedback models is required to interpret future high-precision measurements of the kSZ effect.

Enhanced identification of synergistic and antagonistic emergent interactions among three or more drugs

PubMed Central

White, Cynthia; Mao, Zhiyuan; Savage, Van M.

2016-01-01

Interactions among drugs play a critical role in the killing efficacy of multi-drug treatments. Recent advances in theory and experiment for three-drug interactions enable the search for emergent interactions—ones not predictable from pairwise interactions. Previous work has shown it is easier to detect synergies and antagonisms among pairwise interactions when a rescaling method is applied to the interaction metric. However, no study has carefully examined whether new types of normalization might be needed for emergence. Here, we propose several rescaling methods for enhancing the classification of the higher order drug interactions based on our conceptual framework. To choose the rescaling that best separates synergism, antagonism and additivity, we conducted bacterial growth experiments in the presence of single, pairwise and triple-drug combinations among 14 antibiotics. We found one of our rescaling methods is far better at distinguishing synergistic and antagonistic emergent interactions than any of the other methods. Using our new method, we find around 50% of emergent interactions are additive, much less than previous reports of greater than 90% additivity. We conclude that higher order emergent interactions are much more common than previously believed, and we argue these findings for drugs suggest that appropriate rescaling is crucial to infer higher order interactions. PMID:27278366

Properties of Coulomb crystals: rigorous results.

PubMed

Cioslowski, Jerzy

2008-04-28

Rigorous equalities and bounds for several properties of Coulomb crystals are presented. The energy e(N) per particle pair is shown to be a nondecreasing function of the particle number N for all clusters described by double-power-law pairwise-additive potentials epsilon(r) that are unbound at both r-->0 and r-->infinity. A lower bound for the ratio of the mean reciprocal crystal radius and e(N) is derived. The leading term in the asymptotic expression for the shell capacity that appears in the recently introduced approximate model of Coulomb crystals is obtained, providing in turn explicit large-N asymptotics for e(N) and the mean crystal radius. In addition, properties of the harmonic vibrational spectra are investigated, producing an upper bound for the zero-point energy.

Modelling particles moving in a potential field with pairwise interactions and an application

Treesearch

D. R. Brillinger; Haiganoush Preisler; M. J. Wisdom

2011-01-01

Motions of particles in fields characterized by real-valued potential functions, are considered. Three particular expressions for potential functions are studied. One, U, depends on the ith particle’s location, ri(t) at times t

A water market simulator considering pair-wise trades between agents

NASA Astrophysics Data System (ADS)

Huskova, I.; Erfani, T.; Harou, J. J.

2012-04-01

In many basins in England no further water abstraction licences are available. Trading water between water rights holders has been recognized as a potentially effective and economically efficient strategy to mitigate increasing scarcity. A screening tool that could assess the potential for trade through realistic simulation of individual water rights holders would help assess the solution's potential contribution to local water management. We propose an optimisation-driven water market simulator that predicts pair-wise trade in a catchment and represents its interaction with natural hydrology and engineered infrastructure. A model is used to emulate licence-holders' willingness to engage in short-term trade transactions. In their simplest form agents are represented using an economic benefit function. The working hypothesis is that trading behaviour can be partially predicted based on differences in marginal values of water over space and time and estimates of transaction costs on pair-wise trades. We discuss the further possibility of embedding rules, norms and preferences of the different water user sectors to more realistically represent the behaviours, motives and constraints of individual licence holders. The potential benefits and limitations of such a social simulation (agent-based) approach is contrasted with our simulator where agents are driven by economic optimization. A case study based on the Dove River Basin (UK) demonstrates model inputs and outputs. The ability of the model to suggest impacts of water rights policy reforms on trading is discussed.

The structure of pairwise correlation in mouse primary visual cortex reveals functional organization in the absence of an orientation map.

PubMed

Denman, Daniel J; Contreras, Diego

2014-10-01

Neural responses to sensory stimuli are not independent. Pairwise correlation can reduce coding efficiency, occur independent of stimulus representation, or serve as an additional channel of information, depending on the timescale of correlation and the method of decoding. Any role for correlation depends on its magnitude and structure. In sensory areas with maps, like the orientation map in primary visual cortex (V1), correlation is strongly related to the underlying functional architecture, but it is unclear whether this correlation structure is an essential feature of the system or arises from the arrangement of cells in the map. We assessed the relationship between functional architecture and pairwise correlation by measuring both synchrony and correlated spike count variability in mouse V1, which lacks an orientation map. We observed significant pairwise synchrony, which was organized by distance and relative orientation preference between cells. We also observed nonzero correlated variability in both the anesthetized (0.16) and awake states (0.18). Our results indicate that the structure of pairwise correlation is maintained in the absence of an underlying anatomical organization and may be an organizing principle of the mammalian visual system preserved by nonrandom connectivity within local networks. © The Author 2013. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

A machine learning approach for ranking clusters of docked protein‐protein complexes by pairwise cluster comparison

PubMed Central

Pfeiffenberger, Erik; Chaleil, Raphael A.G.; Moal, Iain H.

2017-01-01

ABSTRACT Reliable identification of near‐native poses of docked protein–protein complexes is still an unsolved problem. The intrinsic heterogeneity of protein–protein interactions is challenging for traditional biophysical or knowledge based potentials and the identification of many false positive binding sites is not unusual. Often, ranking protocols are based on initial clustering of docked poses followed by the application of an energy function to rank each cluster according to its lowest energy member. Here, we present an approach of cluster ranking based not only on one molecular descriptor (e.g., an energy function) but also employing a large number of descriptors that are integrated in a machine learning model, whereby, an extremely randomized tree classifier based on 109 molecular descriptors is trained. The protocol is based on first locally enriching clusters with additional poses, the clusters are then characterized using features describing the distribution of molecular descriptors within the cluster, which are combined into a pairwise cluster comparison model to discriminate near‐native from incorrect clusters. The results show that our approach is able to identify clusters containing near‐native protein–protein complexes. In addition, we present an analysis of the descriptors with respect to their power to discriminate near native from incorrect clusters and how data transformations and recursive feature elimination can improve the ranking performance. Proteins 2017; 85:528–543. © 2016 Wiley Periodicals, Inc. PMID:27935158

Causal analysis of ordinal treatments and binary outcomes under truncation by death.

PubMed

Wang, Linbo; Richardson, Thomas S; Zhou, Xiao-Hua

2017-06-01

It is common that in multi-arm randomized trials, the outcome of interest is "truncated by death," meaning that it is only observed or well-defined conditioning on an intermediate outcome. In this case, in addition to pairwise contrasts, the joint inference for all treatment arms is also of interest. Under a monotonicity assumption we present methods for both pairwise and joint causal analyses of ordinal treatments and binary outcomes in presence of truncation by death. We illustrate via examples the appropriateness of our assumptions in different scientific contexts.

The effective colloid interaction in the Asakura-Oosawa model. Assessment of non-pairwise terms from the virial expansion.

PubMed

Santos, Andrés; López de Haro, Mariano; Fiumara, Giacomo; Saija, Franz

2015-06-14

The relevance of neglecting three- and four-body interactions in the coarse-grained version of the Asakura-Oosawa model is examined. A mapping between the first few virial coefficients of the binary nonadditive hard-sphere mixture representative of this model and those arising from the coarse-grained (pairwise) depletion potential approximation allows for a quantitative evaluation of the effect of such interactions. This turns out to be especially important for large size ratios and large reservoir polymer packing fractions.

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Fernández-Perea, Ricardo; Madzharova, Fani

2016-06-28

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet thismore » challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He–Mg pair potentials is also presented, as an improvement of the approximation using isolated He–Mg pairs.« less

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

NASA Astrophysics Data System (ADS)

de Lara-Castells, María Pilar; Fernández-Perea, Ricardo; Madzharova, Fani; Voloshina, Elena

2016-06-01

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet this challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He-Mg pair potentials is also presented, as an improvement of the approximation using isolated He-Mg pairs.

Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

DOE PAGES

Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; ...

2015-06-04

Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstratemore » prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.« less

Consistency-based rectification of nonrigid registrations

PubMed Central

Gass, Tobias; Székely, Gábor; Goksel, Orcun

2015-01-01

Abstract. We present a technique to rectify nonrigid registrations by improving their group-wise consistency, which is a widely used unsupervised measure to assess pair-wise registration quality. While pair-wise registration methods cannot guarantee any group-wise consistency, group-wise approaches typically enforce perfect consistency by registering all images to a common reference. However, errors in individual registrations to the reference then propagate, distorting the mean and accumulating in the pair-wise registrations inferred via the reference. Furthermore, the assumption that perfect correspondences exist is not always true, e.g., for interpatient registration. The proposed consistency-based registration rectification (CBRR) method addresses these issues by minimizing the group-wise inconsistency of all pair-wise registrations using a regularized least-squares algorithm. The regularization controls the adherence to the original registration, which is additionally weighted by the local postregistration similarity. This allows CBRR to adaptively improve consistency while locally preserving accurate pair-wise registrations. We show that the resulting registrations are not only more consistent, but also have lower average transformation error when compared to known transformations in simulated data. On clinical data, we show improvements of up to 50% target registration error in breathing motion estimation from four-dimensional MRI and improvements in atlas-based segmentation quality of up to 65% in terms of mean surface distance in three-dimensional (3-D) CT. Such improvement was observed consistently using different registration algorithms, dimensionality (two-dimensional/3-D), and modalities (MRI/CT). PMID:26158083

A Cross-Language Study of Acoustic Predictors of Speech Intelligibility in Individuals With Parkinson's Disease

PubMed Central

Choi, Yaelin

2017-01-01

Purpose The present study aimed to compare acoustic models of speech intelligibility in individuals with the same disease (Parkinson's disease [PD]) and presumably similar underlying neuropathologies but with different native languages (American English [AE] and Korean). Method A total of 48 speakers from the 4 speaker groups (AE speakers with PD, Korean speakers with PD, healthy English speakers, and healthy Korean speakers) were asked to read a paragraph in their native languages. Four acoustic variables were analyzed: acoustic vowel space, voice onset time contrast scores, normalized pairwise variability index, and articulation rate. Speech intelligibility scores were obtained from scaled estimates of sentences extracted from the paragraph. Results The findings indicated that the multiple regression models of speech intelligibility were different in Korean and AE, even with the same set of predictor variables and with speakers matched on speech intelligibility across languages. Analysis of the descriptive data for the acoustic variables showed the expected compression of the vowel space in speakers with PD in both languages, lower normalized pairwise variability index scores in Korean compared with AE, and no differences within or across language in articulation rate. Conclusions The results indicate that the basis of an intelligibility deficit in dysarthria is likely to depend on the native language of the speaker and listener. Additional research is required to explore other potential predictor variables, as well as additional language comparisons to pursue cross-linguistic considerations in classification and diagnosis of dysarthria types. PMID:28821018

Analysis of X-ray structures of matrix metalloproteinases via chaotic map clustering.

PubMed

Giangreco, Ilenia; Nicolotti, Orazio; Carotti, Angelo; De Carlo, Francesco; Gargano, Gianfranco; Bellotti, Roberto

2010-10-08

Matrix metalloproteinases (MMPs) are well-known biological targets implicated in tumour progression, homeostatic regulation, innate immunity, impaired delivery of pro-apoptotic ligands, and the release and cleavage of cell-surface receptors. With this in mind, the perception of the intimate relationships among diverse MMPs could be a solid basis for accelerated learning in designing new selective MMP inhibitors. In this regard, decrypting the latent molecular reasons in order to elucidate similarity among MMPs is a key challenge. We describe a pairwise variant of the non-parametric chaotic map clustering (CMC) algorithm and its application to 104 X-ray MMP structures. In this analysis electrostatic potentials are computed and used as input for the CMC algorithm. It was shown that differences between proteins reflect genuine variation of their electrostatic potentials. In addition, the analysis has been also extended to analyze the protein primary structures and the molecular shapes of the MMP co-crystallised ligands. The CMC algorithm was shown to be a valuable tool in knowledge acquisition and transfer from MMP structures. Based on the variation of electrostatic potentials, CMC was successful in analysing the MMP target family landscape and different subsites. The first investigation resulted in rational figure interpretation of both domain organization as well as of substrate specificity classifications. The second made it possible to distinguish the MMP classes, demonstrating the high specificity of the S1' pocket, to detect both the occurrence of punctual mutations of ionisable residues and different side-chain conformations that likely account for induced-fit phenomena. In addition, CMC demonstrated a potential comparable to the most popular UPGMA (Unweighted Pair Group Method with Arithmetic mean) method that, at present, represents a standard clustering bioinformatics approach. Interestingly, CMC and UPGMA resulted in closely comparable outcomes, but often CMC produced more informative and more easy interpretable dendrograms. Finally, CMC was successful for standard pairwise analysis (i.e., Smith-Waterman algorithm) of protein sequences and was used to convincingly explain the complementarity existing between the molecular shapes of the co-crystallised ligand molecules and the accessible MMP void volumes.

Evaluation of lattice sums by the Poisson sum formula

NASA Technical Reports Server (NTRS)

Ray, R. D.

1975-01-01

The Poisson sum formula was applied to the problem of summing pairwise interactions between an observer molecule and a semi-infinite regular array of solid state molecules. The transformed sum is often much more rapidly convergent than the original sum, and forms a Fourier series in the solid surface coordinates. The method is applicable to a variety of solid state structures and functional forms of the pairwise potential. As an illustration of the method, the electric field above the (100) face of the CsCl structure is calculated and compared to earlier results obtained by direct summation.

Alphasatellitidae: a new family with two subfamilies for the classification of geminivirus- and nanovirus-associated alphasatellites.

PubMed

Briddon, Rob W; Martin, Darren P; Roumagnac, Philippe; Navas-Castillo, Jesús; Fiallo-Olivé, Elvira; Moriones, Enrique; Lett, Jean-Michel; Zerbini, F Murilo; Varsani, Arvind

2018-05-09

Nanoviruses and geminiviruses are circular, single stranded DNA viruses that infect many plant species around the world. Nanoviruses and certain geminiviruses that belong to the Begomovirus and Mastrevirus genera are associated with additional circular, single stranded DNA molecules (~ 1-1.4 kb) that encode a replication-associated protein (Rep). These Rep-encoding satellite molecules are commonly referred to as alphasatellites and here we communicate the establishment of the family Alphasatellitidae to which these have been assigned. Within the Alphasatellitidae family two subfamilies, Geminialphasatellitinae and Nanoalphasatellitinae, have been established to respectively accommodate the geminivirus- and nanovirus-associated alphasatellites. Whereas the pairwise nucleotide sequence identity distribution of all the known geminialphasatellites (n = 628) displayed a troughs at ~ 70% and 88% pairwise identity, that of the known nanoalphasatellites (n = 54) had a troughs at ~ 67% and ~ 80% pairwise identity. We use these pairwise identity values as thresholds together with phylogenetic analyses to establish four genera and 43 species of geminialphasatellites and seven genera and 19 species of nanoalphasatellites. Furthermore, a divergent alphasatellite associated with coconut foliar decay disease is assigned to a species but not a subfamily as it likely represents a new alphasatellite subfamily that could be established once other closely related molecules are discovered.

Thermal Entanglement Between Atoms in the Four-Cavity Linear Chain Coupled by Single-Mode Fibers

NASA Astrophysics Data System (ADS)

Wang, Jun-Biao; Zhang, Guo-Feng

2018-05-01

Natural thermal entanglement between atoms of a linear arranged four coupled cavities system is studied. The results show that there is no thermal pairwise entanglement between atoms if atom-field interaction strength f or fiber-cavity coupling constant J equals to zero, both f and J can induce thermal pairwise entanglement in a certain range. Numerical simulations show that the nearest neighbor concurrence C A B is always greater than alternate concurrence C A C in the same condition. In addition, the effect of temperature T on the entanglement of alternate qubits is much stronger than the nearest neighbor qubits.

Emergent behaviors of the Schrödinger-Lohe model on cooperative-competitive networks

NASA Astrophysics Data System (ADS)

Huh, Hyungjin; Ha, Seung-Yeal; Kim, Dohyun

2017-12-01

We present several sufficient frameworks leading to the emergent behaviors of the coupled Schrödinger-Lohe (S-L) model under the same one-body external potential on cooperative-competitive networks. The S-L model was first introduced as a possible phenomenological model exhibiting quantum synchronization and its emergent dynamics on all-to-all cooperative networks has been treated via two distinct approaches, Lyapunov functional approach and the finite-dimensional reduction based on pairwise correlations. In this paper, we further generalize the finite-dimensional dynamical systems approach for pairwise correlation functions on cooperative-competitive networks and provide several sufficient frameworks leading to the collective exponential synchronization. For small systems consisting of three and four quantum subsystem, we also show that the system for pairwise correlations can be reduced to the Lotka-Volterra model with cooperative and competitive interactions, in which lots of interesting dynamical patterns appear, e.g., existence of closed orbits and limit-cycles.

Accidental degeneracies in nonlinear quantum deformed systems

NASA Astrophysics Data System (ADS)

Aleixo, A. N. F.; Balantekin, A. B.

2011-09-01

We construct a multi-parameter nonlinear deformed algebra for quantum confined systems that includes many other deformed models as particular cases. We demonstrate that such systems exhibit the property of accidental pairwise energy level degeneracies. We also study, as a special case of our multi-parameter deformation formalism, the extension of the Tamm-Dancoff cutoff deformed oscillator and the occurrence of accidental pairwise degeneracy in the energy levels of the deformed system. As an application, we discuss the case of a trigonometric Rosen-Morse potential, which is successfully used in models for quantum confined systems, ranging from electrons in quantum dots to quarks in hadrons.

Benefits of Using Pairwise Trajectory Management in the Central East Pacific

NASA Technical Reports Server (NTRS)

Chartrand, Ryan; Ballard, Kathryn

2017-01-01

Pairwise Trajectory Management (PTM) is a concept that utilizes airborne and ground-based capabilities to enable airborne spacing operations in procedural airspace. This concept makes use of updated ground automation, Automatic Dependent Surveillance-Broadcast (ADS-B) and on board avionics generating real time guidance. An experiment was conducted to examine the potential benefits of implementing PTM in the Central East Pacific oceanic region. An explanation of the experiment and some of the results are included in this paper. The PTM concept allowed for an increase in the average time an aircraft is able to spend at its desired flight level and a reduction in fuel burn.

C–IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids

DOE PAGES

de Oliveira, Tiago E.; Netz, Paulo A.; Kremer, Kurt; ...

2016-05-03

We present a coarse-graining strategy that we test for aqueous mixtures. The method uses pair-wise cumulative coordination as a target function within an iterative Boltzmann inversion (IBI) like protocol. We name this method coordination iterative Boltzmann inversion (C–IBI). While the underlying coarse-grained model is still structure based and, thus, preserves pair-wise solution structure, our method also reproduces solvation thermodynamics of binary and/or ternary mixtures. In addition, we observe much faster convergence within C–IBI compared to IBI. To validate the robustness, we apply C–IBI to study test cases of solvation thermodynamics of aqueous urea and a triglycine solvation in aqueous urea.

Weak Higher-Order Interactions in Macroscopic Functional Networks of the Resting Brain.

PubMed

Huang, Xuhui; Xu, Kaibin; Chu, Congying; Jiang, Tianzi; Yu, Shan

2017-10-25

Interactions among different brain regions are usually examined through functional connectivity (FC) analysis, which is exclusively based on measuring pairwise correlations in activities. However, interactions beyond the pairwise level, that is, higher-order interactions (HOIs), are vital in understanding the behavior of many complex systems. So far, whether HOIs exist among brain regions and how they can affect the brain's activities remains largely elusive. To address these issues, here, we analyzed blood oxygenation level-dependent (BOLD) signals recorded from six typical macroscopic functional networks of the brain in 100 human subjects (46 males and 54 females) during the resting state. Through examining the binarized BOLD signals, we found that HOIs within and across individual networks were both very weak regardless of the network size, topology, degree of spatial proximity, spatial scales, and whether the global signal was regressed. To investigate the potential mechanisms underlying the weak HOIs, we analyzed the dynamics of a network model and also found that HOIs were generally weak within a wide range of key parameters provided that the overall dynamic feature of the model was similar to the empirical data and it was operating close to a linear fluctuation regime. Our results suggest that weak HOI may be a general property of brain's macroscopic functional networks, which implies the dominance of pairwise interactions in shaping brain activities at such a scale and warrants the validity of widely used pairwise-based FC approaches. SIGNIFICANCE STATEMENT To explain how activities of different brain areas are coordinated through interactions is essential to revealing the mechanisms underlying various brain functions. Traditionally, such an interaction structure is commonly studied using pairwise-based functional network analyses. It is unclear whether the interactions beyond the pairwise level (higher-order interactions or HOIs) play any role in this process. Here, we show that HOIs are generally weak in macroscopic brain networks. We also suggest a possible dynamical mechanism that may underlie this phenomenon. These results provide plausible explanation for the effectiveness of widely used pairwise-based approaches in analyzing brain networks. More importantly, it reveals a previously unknown, simple organization of the brain's macroscopic functional systems. Copyright © 2017 the authors 0270-6474/17/3710481-17$15.00/0.

Efficient molecular dynamics simulations with many-body potentials on graphics processing units

NASA Astrophysics Data System (ADS)

Fan, Zheyong; Chen, Wei; Vierimaa, Ville; Harju, Ari

2017-09-01

Graphics processing units have been extensively used to accelerate classical molecular dynamics simulations. However, there is much less progress on the acceleration of force evaluations for many-body potentials compared to pairwise ones. In the conventional force evaluation algorithm for many-body potentials, the force, virial stress, and heat current for a given atom are accumulated within different loops, which could result in write conflict between different threads in a CUDA kernel. In this work, we provide a new force evaluation algorithm, which is based on an explicit pairwise force expression for many-body potentials derived recently (Fan et al., 2015). In our algorithm, the force, virial stress, and heat current for a given atom can be accumulated within a single thread and is free of write conflicts. We discuss the formulations and algorithms and evaluate their performance. A new open-source code, GPUMD, is developed based on the proposed formulations. For the Tersoff many-body potential, the double precision performance of GPUMD using a Tesla K40 card is equivalent to that of the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) molecular dynamics code running with about 100 CPU cores (Intel Xeon CPU X5670 @ 2.93 GHz).

Evolution of genetic architecture under directional selection.

PubMed

Hansen, Thomas F; Alvarez-Castro, José M; Carter, Ashley J R; Hermisson, Joachim; Wagner, Günter P

2006-08-01

We investigate the multilinear epistatic model under mutation-limited directional selection. We confirm previous results that only directional epistasis, in which genes on average reinforce or diminish each other's effects, contribute to the initial evolution of mutational effects. Thus, either canalization or decanalization can occur under directional selection, depending on whether positive or negative epistasis is prevalent. We then focus on the evolution of the epistatic coefficients themselves. In the absence of higher-order epistasis, positive pairwise epistasis will tend to weaken relative to additive effects, while negative pairwise epistasis will tend to become strengthened. Positive third-order epistasis will counteract these effects, while negative third-order epistasis will reinforce them. More generally, gene interactions of all orders have an inherent tendency for negative changes under directional selection, which can only be modified by higher-order directional epistasis. We identify three types of nonadditive quasi-equilibrium architectures that, although not strictly stable, can be maintained for an extended time: (1) nondirectional epistatic architectures; (2) canalized architectures with strong epistasis; and (3) near-additive architectures in which additive effects keep increasing relative to epistasis.

Bioinformatic prediction and in vivo validation of residue-residue interactions in human proteins

NASA Astrophysics Data System (ADS)

Jordan, Daniel; Davis, Erica; Katsanis, Nicholas; Sunyaev, Shamil

2014-03-01

Identifying residue-residue interactions in protein molecules is important for understanding both protein structure and function in the context of evolutionary dynamics and medical genetics. Such interactions can be difficult to predict using existing empirical or physical potentials, especially when residues are far from each other in sequence space. Using a multiple sequence alignment of 46 diverse vertebrate species we explore the space of allowed sequences for orthologous protein families. Amino acid changes that are known to damage protein function allow us to identify specific changes that are likely to have interacting partners. We fit the parameters of the continuous-time Markov process used in the alignment to conclude that these interactions are primarily pairwise, rather than higher order. Candidates for sites under pairwise epistasis are predicted, which can then be tested by experiment. We report the results of an initial round of in vivo experiments in a zebrafish model that verify the presence of multiple pairwise interactions predicted by our model. These experimentally validated interactions are novel, distant in sequence, and are not readily explained by known biochemical or biophysical features.

Weighted projected networks: mapping hypergraphs to networks.

PubMed

López, Eduardo

2013-05-01

Many natural, technological, and social systems incorporate multiway interactions, yet are characterized and measured on the basis of weighted pairwise interactions. In this article, I propose a family of models in which pairwise interactions originate from multiway interactions, by starting from ensembles of hypergraphs and applying projections that generate ensembles of weighted projected networks. I calculate analytically the statistical properties of weighted projected networks, and suggest ways these could be used beyond theoretical studies. Weighted projected networks typically exhibit weight disorder along links even for very simple generating hypergraph ensembles. Also, as the size of a hypergraph changes, a signature of multiway interaction emerges on the link weights of weighted projected networks that distinguishes them from fundamentally weighted pairwise networks. This signature could be used to search for hidden multiway interactions in weighted network data. I find the percolation threshold and size of the largest component for hypergraphs of arbitrary uniform rank, translate the results into projected networks, and show that the transition is second order. This general approach to network formation has the potential to shed new light on our understanding of weighted networks.

SFESA: a web server for pairwise alignment refinement by secondary structure shifts.

PubMed

Tong, Jing; Pei, Jimin; Grishin, Nick V

2015-09-03

Protein sequence alignment is essential for a variety of tasks such as homology modeling and active site prediction. Alignment errors remain the main cause of low-quality structure models. A bioinformatics tool to refine alignments is needed to make protein alignments more accurate. We developed the SFESA web server to refine pairwise protein sequence alignments. Compared to the previous version of SFESA, which required a set of 3D coordinates for a protein, the new server will search a sequence database for the closest homolog with an available 3D structure to be used as a template. For each alignment block defined by secondary structure elements in the template, SFESA evaluates alignment variants generated by local shifts and selects the best-scoring alignment variant. A scoring function that combines the sequence score of profile-profile comparison and the structure score of template-derived contact energy is used for evaluation of alignments. PROMALS pairwise alignments refined by SFESA are more accurate than those produced by current advanced alignment methods such as HHpred and CNFpred. In addition, SFESA also improves alignments generated by other software. SFESA is a web-based tool for alignment refinement, designed for researchers to compute, refine, and evaluate pairwise alignments with a combined sequence and structure scoring of alignment blocks. To our knowledge, the SFESA web server is the only tool that refines alignments by evaluating local shifts of secondary structure elements. The SFESA web server is available at http://prodata.swmed.edu/sfesa.

N(2)O in small para-hydrogen clusters: Structures and energetics.

PubMed

Zhu, Hua; Xie, Daiqian

2009-04-30

We present the minimum-energy structures and energetics of clusters of the linear N(2)O molecule with small numbers of para-hydrogen molecules with pairwise additive potentials. Interaction energies of (p-H(2))-N(2)O and (p-H(2))-(p-H(2)) complexes were calculated by averaging the corresponding full-dimensional potentials over the H(2) angular coordinates. The averaged (p-H(2))-N(2)O potential has three minima corresponding to the T-shaped and the linear (p-H(2))-ONN and (p-H(2))-NNO structures. Optimization of the minimum-energy structures was performed using a Genetic Algorithm. It was found that p-H(2) molecules fill three solvation rings around the N(2)O axis, each of them containing up to five p-H(2) molecules, followed by accumulation of two p-H(2) molecules at the oxygen and nitrogen ends. The first solvation shell is completed at N = 17. The calculated chemical potential oscillates with cluster size up to the completed first solvation shell. These results are consistent with the available experimental measurements. (c) 2009 Wiley Periodicals, Inc.

Living network meta-analysis compared with pairwise meta-analysis in comparative effectiveness research: empirical study.

PubMed

Nikolakopoulou, Adriani; Mavridis, Dimitris; Furukawa, Toshi A; Cipriani, Andrea; Tricco, Andrea C; Straus, Sharon E; Siontis, George C M; Egger, Matthias; Salanti, Georgia

2018-02-28

To examine whether the continuous updating of networks of prospectively planned randomised controlled trials (RCTs) ("living" network meta-analysis) provides strong evidence against the null hypothesis in comparative effectiveness of medical interventions earlier than the updating of conventional, pairwise meta-analysis. Empirical study of the accumulating evidence about the comparative effectiveness of clinical interventions. Database of network meta-analyses of RCTs identified through searches of Medline, Embase, and the Cochrane Database of Systematic Reviews until 14 April 2015. Network meta-analyses published after January 2012 that compared at least five treatments and included at least 20 RCTs. Clinical experts were asked to identify in each network the treatment comparison of greatest clinical interest. Comparisons were excluded for which direct and indirect evidence disagreed, based on side, or node, splitting test (P<0.10). Cumulative pairwise and network meta-analyses were performed for each selected comparison. Monitoring boundaries of statistical significance were constructed and the evidence against the null hypothesis was considered to be strong when the monitoring boundaries were crossed. A significance level was defined as α=5%, power of 90% (β=10%), and an anticipated treatment effect to detect equal to the final estimate from the network meta-analysis. The frequency and time to strong evidence was compared against the null hypothesis between pairwise and network meta-analyses. 49 comparisons of interest from 44 networks were included; most (n=39, 80%) were between active drugs, mainly from the specialties of cardiology, endocrinology, psychiatry, and rheumatology. 29 comparisons were informed by both direct and indirect evidence (59%), 13 by indirect evidence (27%), and 7 by direct evidence (14%). Both network and pairwise meta-analysis provided strong evidence against the null hypothesis for seven comparisons, but for an additional 10 comparisons only network meta-analysis provided strong evidence against the null hypothesis (P=0.002). The median time to strong evidence against the null hypothesis was 19 years with living network meta-analysis and 23 years with living pairwise meta-analysis (hazard ratio 2.78, 95% confidence interval 1.00 to 7.72, P=0.05). Studies directly comparing the treatments of interest continued to be published for eight comparisons after strong evidence had become evident in network meta-analysis. In comparative effectiveness research, prospectively planned living network meta-analyses produced strong evidence against the null hypothesis more often and earlier than conventional, pairwise meta-analyses. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

Living network meta-analysis compared with pairwise meta-analysis in comparative effectiveness research: empirical study

PubMed Central

Nikolakopoulou, Adriani; Mavridis, Dimitris; Furukawa, Toshi A; Cipriani, Andrea; Tricco, Andrea C; Straus, Sharon E; Siontis, George C M; Egger, Matthias

2018-01-01

Abstract Objective To examine whether the continuous updating of networks of prospectively planned randomised controlled trials (RCTs) (“living” network meta-analysis) provides strong evidence against the null hypothesis in comparative effectiveness of medical interventions earlier than the updating of conventional, pairwise meta-analysis. Design Empirical study of the accumulating evidence about the comparative effectiveness of clinical interventions. Data sources Database of network meta-analyses of RCTs identified through searches of Medline, Embase, and the Cochrane Database of Systematic Reviews until 14 April 2015. Eligibility criteria for study selection Network meta-analyses published after January 2012 that compared at least five treatments and included at least 20 RCTs. Clinical experts were asked to identify in each network the treatment comparison of greatest clinical interest. Comparisons were excluded for which direct and indirect evidence disagreed, based on side, or node, splitting test (P<0.10). Outcomes and analysis Cumulative pairwise and network meta-analyses were performed for each selected comparison. Monitoring boundaries of statistical significance were constructed and the evidence against the null hypothesis was considered to be strong when the monitoring boundaries were crossed. A significance level was defined as α=5%, power of 90% (β=10%), and an anticipated treatment effect to detect equal to the final estimate from the network meta-analysis. The frequency and time to strong evidence was compared against the null hypothesis between pairwise and network meta-analyses. Results 49 comparisons of interest from 44 networks were included; most (n=39, 80%) were between active drugs, mainly from the specialties of cardiology, endocrinology, psychiatry, and rheumatology. 29 comparisons were informed by both direct and indirect evidence (59%), 13 by indirect evidence (27%), and 7 by direct evidence (14%). Both network and pairwise meta-analysis provided strong evidence against the null hypothesis for seven comparisons, but for an additional 10 comparisons only network meta-analysis provided strong evidence against the null hypothesis (P=0.002). The median time to strong evidence against the null hypothesis was 19 years with living network meta-analysis and 23 years with living pairwise meta-analysis (hazard ratio 2.78, 95% confidence interval 1.00 to 7.72, P=0.05). Studies directly comparing the treatments of interest continued to be published for eight comparisons after strong evidence had become evident in network meta-analysis. Conclusions In comparative effectiveness research, prospectively planned living network meta-analyses produced strong evidence against the null hypothesis more often and earlier than conventional, pairwise meta-analyses. PMID:29490922

Predicting binding poses and affinities for protein - ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation

NASA Astrophysics Data System (ADS)

Grudinin, Sergei; Kadukova, Maria; Eisenbarth, Andreas; Marillet, Simon; Cazals, Frédéric

2016-09-01

The 2015 D3R Grand Challenge provided an opportunity to test our new model for the binding free energy of small molecules, as well as to assess our protocol to predict binding poses for protein-ligand complexes. Our pose predictions were ranked 3-9 for the HSP90 dataset, depending on the assessment metric. For the MAP4K dataset the ranks are very dispersed and equal to 2-35, depending on the assessment metric, which does not provide any insight into the accuracy of the method. The main success of our pose prediction protocol was the re-scoring stage using the recently developed Convex-PL potential. We make a thorough analysis of our docking predictions made with AutoDock Vina and discuss the effect of the choice of rigid receptor templates, the number of flexible residues in the binding pocket, the binding pocket size, and the benefits of re-scoring. However, the main challenge was to predict experimentally determined binding affinities for two blind test sets. Our affinity prediction model consisted of two terms, a pairwise-additive enthalpy, and a non pairwise-additive entropy. We trained the free parameters of the model with a regularized regression using affinity and structural data from the PDBBind database. Our model performed very well on the training set, however, failed on the two test sets. We explain the drawback and pitfalls of our model, in particular in terms of relative coverage of the test set by the training set and missed dynamical properties from crystal structures, and discuss different routes to improve it.

Measurements of the pairwise kinematic Sunyaev-Zel'dovich effect with the Atacama Cosmology Telescope and future surveys

NASA Astrophysics Data System (ADS)

Vavagiakis, Eve Marie; De Bernardis, Francesco; Aiola, Simone; Battaglia, Nicholas; Niemack, Michael D.; ACTPol Collaboration

2017-06-01

We have made improved measurements of the kinematic Sunyaev-Zel’dovich (kSZ) effect using data from the Atacama Cosmology Telescope (ACT) and the Baryon Oscillation Spectroscopic Survey (BOSS). We used a map of the Cosmic Microwave Background (CMB) from two seasons of observations each by ACT and the Atacama Cosmology Telescope Polarimeter (ACTPol) receiver. We evaluated the mean pairwise baryon momentum associated with the positions of 50,000 bright galaxies in the BOSS DR11 Large Scale Structure catalog via 600 square degrees of overlapping sky area. The measurement of the kSZ signal arising from the large-scale motions of clusters was made by fitting data to an analytical model. The free parameter of the fit determined the optical depth to microwave photon scattering for the cluster sample. We estimated the covariance matrix of the mean pairwise momentum as a function of galaxy separation using CMB simulations, jackknife evaluation, and bootstrap estimates. The most conservative simulation-based uncertainties gave signal-to-noise estimates between 3.6 and 4.1 for various luminosity cuts. Additionally, we explored a novel approach to estimating cluster optical depths from the average thermal Sunyaev-Zel’dovich (tSZ) signal at the BOSS DR11 catalog positions. Our results were broadly consistent with those obtained from the kSZ signal. In the future, the tSZ signal may provide a valuable probe of cluster optical depths, enabling the extraction of velocities from the kSZ sourced mean pairwise momenta. New CMB maps from three seasons of ACTPol observations with multi-frequency coverage overlap with nearly four times as many DR11 sources and promise to improve statistics and systematics for SZ measurements. With these and other upcoming data, the pairwise kSZ signal is poised to become a powerful new cosmological tool, able to probe large physical scales to inform neutrino physics and test models of modified gravity and dark energy.

Comorbidities in the diseasome are more apparent than real: What Bayesian filtering reveals about the comorbidities of depression

PubMed Central

Bolgar, Bence; Deakin, Bill

2017-01-01

Comorbidity patterns have become a major source of information to explore shared mechanisms of pathogenesis between disorders. In hypothesis-free exploration of comorbid conditions, disease-disease networks are usually identified by pairwise methods. However, interpretation of the results is hindered by several confounders. In particular a very large number of pairwise associations can arise indirectly through other comorbidity associations and they increase exponentially with the increasing breadth of the investigated diseases. To investigate and filter this effect, we computed and compared pairwise approaches with a systems-based method, which constructs a sparse Bayesian direct multimorbidity map (BDMM) by systematically eliminating disease-mediated comorbidity relations. Additionally, focusing on depression-related parts of the BDMM, we evaluated correspondence with results from logistic regression, text-mining and molecular-level measures for comorbidities such as genetic overlap and the interactome-based association score. We used a subset of the UK Biobank Resource, a cross-sectional dataset including 247 diseases and 117,392 participants who filled out a detailed questionnaire about mental health. The sparse comorbidity map confirmed that depressed patients frequently suffer from both psychiatric and somatic comorbid disorders. Notably, anxiety and obesity show strong and direct relationships with depression. The BDMM identified further directly co-morbid somatic disorders, e.g. irritable bowel syndrome, fibromyalgia, or migraine. Using the subnetwork of depression and metabolic disorders for functional analysis, the interactome-based system-level score showed the best agreement with the sparse disease network. This indicates that these epidemiologically strong disease-disease relations have improved correspondence with expected molecular-level mechanisms. The substantially fewer number of comorbidity relations in the BDMM compared to pairwise methods implies that biologically meaningful comorbid relations may be less frequent than earlier pairwise methods suggested. The computed interactive comprehensive multimorbidity views over the diseasome are available on the web at Co=MorNet: bioinformatics.mit.bme.hu/UKBNetworks. PMID:28644851

Collective translational and rotational Monte Carlo cluster move for general pairwise interaction

NASA Astrophysics Data System (ADS)

Růžička, Štěpán; Allen, Michael P.

2014-09-01

Virtual move Monte Carlo is a cluster algorithm which was originally developed for strongly attractive colloidal, molecular, or atomistic systems in order to both approximate the collective dynamics and avoid sampling of unphysical kinetic traps. In this paper, we present the algorithm in the form, which selects the moving cluster through a wider class of virtual states and which is applicable to general pairwise interactions, including hard-core repulsion. The newly proposed way of selecting the cluster increases the acceptance probability by up to several orders of magnitude, especially for rotational moves. The results have their applications in simulations of systems interacting via anisotropic potentials both to enhance the sampling of the phase space and to approximate the dynamics.

Process perspective on image quality evaluation

NASA Astrophysics Data System (ADS)

Leisti, Tuomas; Halonen, Raisa; Kokkonen, Anna; Weckman, Hanna; Mettänen, Marja; Lensu, Lasse; Ritala, Risto; Oittinen, Pirkko; Nyman, Göte

2008-01-01

The psychological complexity of multivariate image quality evaluation makes it difficult to develop general image quality metrics. Quality evaluation includes several mental processes and ignoring these processes and the use of a few test images can lead to biased results. By using a qualitative/quantitative (Interpretation Based Quality, IBQ) methodology, we examined the process of pair-wise comparison in a setting, where the quality of the images printed by laser printer on different paper grades was evaluated. Test image consisted of a picture of a table covered with several objects. Three other images were also used, photographs of a woman, cityscape and countryside. In addition to the pair-wise comparisons, observers (N=10) were interviewed about the subjective quality attributes they used in making their quality decisions. An examination of the individual pair-wise comparisons revealed serious inconsistencies in observers' evaluations on the test image content, but not on other contexts. The qualitative analysis showed that this inconsistency was due to the observers' focus of attention. The lack of easily recognizable context in the test image may have contributed to this inconsistency. To obtain reliable knowledge of the effect of image context or attention on subjective image quality, a qualitative methodology is needed.

Manipulation of Karyotype in Caenorhabditis elegans Reveals Multiple Inputs Driving Pairwise Chromosome Synapsis During Meiosis

PubMed Central

Roelens, Baptiste; Schvarzstein, Mara; Villeneuve, Anne M.

2015-01-01

Meiotic chromosome segregation requires pairwise association between homologs, stabilized by the synaptonemal complex (SC). Here, we investigate factors contributing to pairwise synapsis by investigating meiosis in polyploid worms. We devised a strategy, based on transient inhibition of cohesin function, to generate polyploid derivatives of virtually any Caenorhabditis elegans strain. We exploited this strategy to investigate the contribution of recombination to pairwise synapsis in tetraploid and triploid worms. In otherwise wild-type polyploids, chromosomes first sort into homolog groups, then multipartner interactions mature into exclusive pairwise associations. Pairwise synapsis associations still form in recombination-deficient tetraploids, confirming a propensity for synapsis to occur in a strictly pairwise manner. However, the transition from multipartner to pairwise association was perturbed in recombination-deficient triploids, implying a role for recombination in promoting this transition when three partners compete for synapsis. To evaluate the basis of synapsis partner preference, we generated polyploid worms heterozygous for normal sequence and rearranged chromosomes sharing the same pairing center (PC). Tetraploid worms had no detectable preference for identical partners, indicating that PC-adjacent homology drives partner choice in this context. In contrast, triploid worms exhibited a clear preference for identical partners, indicating that homology outside the PC region can influence partner choice. Together, our findings, suggest a two-phase model for C. elegans synapsis: an early phase, in which initial synapsis interactions are driven primarily by recombination-independent assessment of homology near PCs and by a propensity for pairwise SC assembly, and a later phase in which mature synaptic interactions are promoted by recombination. PMID:26500263

Structure based alignment and clustering of proteins (STRALCP)

DOEpatents

Zemla, Adam T.; Zhou, Carol E.; Smith, Jason R.; Lam, Marisa W.

2013-06-18

Disclosed are computational methods of clustering a set of protein structures based on local and pair-wise global similarity values. Pair-wise local and global similarity values are generated based on pair-wise structural alignments for each protein in the set of protein structures. Initially, the protein structures are clustered based on pair-wise local similarity values. The protein structures are then clustered based on pair-wise global similarity values. For each given cluster both a representative structure and spans of conserved residues are identified. The representative protein structure is used to assign newly-solved protein structures to a group. The spans are used to characterize conservation and assign a "structural footprint" to the cluster.

High-throughput combinatorial screening identifies drugs that cooperate with ibrutinib to kill activated B-cell–like diffuse large B-cell lymphoma cells

PubMed Central

Mathews Griner, Lesley A.; Guha, Rajarshi; Shinn, Paul; Young, Ryan M.; Keller, Jonathan M.; Liu, Dongbo; Goldlust, Ian S.; Yasgar, Adam; McKnight, Crystal; Boxer, Matthew B.; Duveau, Damien Y.; Jiang, Jian-Kang; Michael, Sam; Mierzwa, Tim; Huang, Wenwei; Walsh, Martin J.; Mott, Bryan T.; Patel, Paresma; Leister, William; Maloney, David J.; Leclair, Christopher A.; Rai, Ganesha; Jadhav, Ajit; Peyser, Brian D.; Austin, Christopher P.; Martin, Scott E.; Simeonov, Anton; Ferrer, Marc; Staudt, Louis M.; Thomas, Craig J.

2014-01-01

The clinical development of drug combinations is typically achieved through trial-and-error or via insight gained through a detailed molecular understanding of dysregulated signaling pathways in a specific cancer type. Unbiased small-molecule combination (matrix) screening represents a high-throughput means to explore hundreds and even thousands of drug–drug pairs for potential investigation and translation. Here, we describe a high-throughput screening platform capable of testing compounds in pairwise matrix blocks for the rapid and systematic identification of synergistic, additive, and antagonistic drug combinations. We use this platform to define potential therapeutic combinations for the activated B-cell–like subtype (ABC) of diffuse large B-cell lymphoma (DLBCL). We identify drugs with synergy, additivity, and antagonism with the Bruton’s tyrosine kinase inhibitor ibrutinib, which targets the chronic active B-cell receptor signaling that characterizes ABC DLBCL. Ibrutinib interacted favorably with a wide range of compounds, including inhibitors of the PI3K-AKT-mammalian target of rapamycin signaling cascade, other B-cell receptor pathway inhibitors, Bcl-2 family inhibitors, and several components of chemotherapy that is the standard of care for DLBCL. PMID:24469833

Diversity Increases Indirect Interactions, Attenuates the Intensity of Competition, and Promotes Coexistence.

PubMed

Aschehoug, Erik T; Callaway, Ragan M

2015-10-01

A fundamental assumption of coexistence theory is that competition inevitably decreases species diversity. Consequently, in the quest to understand the ecological regulators of diversity, there has been a great deal of focus on processes with the potential to reduce competitive exclusion. However, the notion that competition must decrease diversity is largely based on the outcome of two-species interaction experiments and models, despite the fact that species rarely interact only in pairs in natural systems. In a field experiment, we found that competition among native perennial plants in multispecies assemblages was far weaker than competition between those same species in pairwise arrangements and that indirect interactions appeared to weaken direct competitive effects. These results suggest that community assembly theory based on pairwise approaches may overestimate the strength of competition and likelihood of competitive exclusion in species-rich communities. We also found that Centaurea stoebe, a North American invader, retained strong competitive effects when competing against North American natives in both pairwise and multispecies assemblages. Our experimental results support an emerging body of theory suggesting that complex networks of competing species may generate strong indirect interactions that can maintain diversity and that ecological differentiation may not be necessary to attenuate competition.

Pairwise Trajectory Management (PTM): Concept Overview

NASA Technical Reports Server (NTRS)

Jones, Kenneth M.; Graff, Thomas J.; Chartrand, Ryan C.; Carreno, Victor; Kibler, Jennifer L.

2017-01-01

Pairwise Trajectory Management (PTM) is an Interval Management (IM) concept that utilizes airborne and ground-based capabilities to enable the implementation of airborne pairwise spacing capabilities in oceanic regions. The goal of PTM is to use airborne surveillance and tools to manage an "at or greater than" inter-aircraft spacing. Due to the precision of Automatic Dependent Surveillance-Broadcast (ADS-B) information and the use of airborne spacing guidance, the PTM minimum spacing distance will be less than distances a controller can support with current automation systems that support oceanic operations. Ground tools assist the controller in evaluating the traffic picture and determining appropriate PTM clearances to be issued. Avionics systems provide guidance information that allows the flight crew to conform to the PTM clearance issued by the controller. The combination of a reduced minimum distance and airborne spacing management will increase the capacity and efficiency of aircraft operations at a given altitude or volume of airspace. This paper provides an overview of the proposed application, description of a few key scenarios, high level discussion of expected air and ground equipment and procedure changes, overview of a potential flight crew human-machine interface that would support PTM operations and some initial PTM benefits results.

Using Analytic Hierarchy Process in Textbook Evaluation

ERIC Educational Resources Information Center

Kato, Shigeo

2014-01-01

This study demonstrates the application of the analytic hierarchy process (AHP) in English language teaching materials evaluation, focusing in particular on its potential for systematically integrating different components of evaluation criteria in a variety of teaching contexts. AHP is a measurement procedure wherein pairwise comparisons are made…

Potential impact of soil microbiomes on the leaf metabolome and on herbivore feeding behavior

USDA-ARS?s Scientific Manuscript database

: It is known that environmental factors can affect the biosynthesis of leaf metabolites. Similarly, specific pairwise plant-microbe interactions modulate specifically the plant’s metabolome by stimulating production of phytoalexins and other defense-related compounds. However, there is no informati...

Discrete wavelet approach to multifractality

NASA Astrophysics Data System (ADS)

Isaacson, Susana I.; Gabbanelli, Susana C.; Busch, Jorge R.

2000-12-01

The use of wavelet techniques for the multifractal analysis generalizes the box counting approach, and in addition provides information on eventual deviations of multifractal behavior. By the introduction of a wavelet partition function Wq and its corresponding free energy (beta) (q), the discrepancies between (beta) (q) and the multifractal free energy r(q) are shown to be indicative of these deviations. We study with Daubechies wavelets (D4) some 1D examples previously treated with Haar wavelets, and we apply the same ideas to some 2D Monte Carlo configurations, that simulate a solution under the action of an attractive potential. In this last case, we study the influence in the multifractal spectra and partition functions of four physical parameters: the intensity of the pairwise potential, the temperature, the range of the model potential, and the concentration of the solution. The wavelet partition function Wq carries more information about the cluster statistics than the multifractal partition function Zq, and the location of its peaks contributes to the determination of characteristic sales of the measure. In our experiences, the information provided by Daubechies wavelet sis slightly more accurate than the one obtained by Haar wavelets.

Pick-off annihilation of positronium in matter using full correlation single particle potentials: solid He.

PubMed

Zubiaga, A; Tuomisto, F; Puska, M J

2015-01-29

We investigate the modeling of positronium (Ps) states and their pick-off annihilation trapped at open volumes pockets in condensed molecular matter. Our starting point is the interacting many-body system of Ps and a He atom because it is the smallest entity that can mimic the energy gap between the highest occupied and lowest unoccupied molecular orbitals of molecules, and yet the many-body structure of the HePs system can be calculated accurately enough. The exact-diagonalization solution of the HePs system enables us to construct a pairwise full-correlation single-particle potential for the Ps-He interaction, and the total potential in solids is obtained as a superposition of the pairwise potentials. We study in detail Ps states and their pick-off annihilation rates in voids inside solid He and analyze experimental results for Ps-induced voids in liquid He obtaining the radii of the voids. More importantly, we generalize our conclusions by testing the validity of the Tao-Eldrup model, widely used to analyze ortho-Ps annihilation measurements for voids in molecular matter, against our theoretical results for the solid He. Moreover, we discuss the influence of the partial charges of polar molecules and the strength of the van der Waals interaction on the pick-off annihilation rate.

Multipole Algorithms for Molecular Dynamics Simulation on High Performance Computers.

NASA Astrophysics Data System (ADS)

Elliott, William Dewey

1995-01-01

A fundamental problem in modeling large molecular systems with molecular dynamics (MD) simulations is the underlying N-body problem of computing the interactions between all pairs of N atoms. The simplest algorithm to compute pair-wise atomic interactions scales in runtime {cal O}(N^2), making it impractical for interesting biomolecular systems, which can contain millions of atoms. Recently, several algorithms have become available that solve the N-body problem by computing the effects of all pair-wise interactions while scaling in runtime less than {cal O}(N^2). One algorithm, which scales {cal O}(N) for a uniform distribution of particles, is called the Greengard-Rokhlin Fast Multipole Algorithm (FMA). This work describes an FMA-like algorithm called the Molecular Dynamics Multipole Algorithm (MDMA). The algorithm contains several features that are new to N-body algorithms. MDMA uses new, efficient series expansion equations to compute general 1/r^{n } potentials to arbitrary accuracy. In particular, the 1/r Coulomb potential and the 1/r^6 portion of the Lennard-Jones potential are implemented. The new equations are based on multivariate Taylor series expansions. In addition, MDMA uses a cell-to-cell interaction region of cells that is closely tied to worst case error bounds. The worst case error bounds for MDMA are derived in this work also. These bounds apply to other multipole algorithms as well. Several implementation enhancements are described which apply to MDMA as well as other N-body algorithms such as FMA and tree codes. The mathematics of the cell -to-cell interactions are converted to the Fourier domain for reduced operation count and faster computation. A relative indexing scheme was devised to locate cells in the interaction region which allows efficient pre-computation of redundant information and prestorage of much of the cell-to-cell interaction. Also, MDMA was integrated into the MD program SIgMA to demonstrate the performance of the program over several simulation timesteps. One MD application described here highlights the utility of including long range contributions to Lennard-Jones potential in constant pressure simulations. Another application shows the time dependence of long range forces in a multiple time step MD simulation.

Correlations and Functional Connections in a Population of Grid Cells

PubMed Central

Roudi, Yasser

2015-01-01

We study the statistics of spike trains of simultaneously recorded grid cells in freely behaving rats. We evaluate pairwise correlations between these cells and, using a maximum entropy kinetic pairwise model (kinetic Ising model), study their functional connectivity. Even when we account for the covariations in firing rates due to overlapping fields, both the pairwise correlations and functional connections decay as a function of the shortest distance between the vertices of the spatial firing pattern of pairs of grid cells, i.e. their phase difference. They take positive values between cells with nearby phases and approach zero or negative values for larger phase differences. We find similar results also when, in addition to correlations due to overlapping fields, we account for correlations due to theta oscillations and head directional inputs. The inferred connections between neurons in the same module and those from different modules can be both negative and positive, with a mean close to zero, but with the strongest inferred connections found between cells of the same module. Taken together, our results suggest that grid cells in the same module do indeed form a local network of interconnected neurons with a functional connectivity that supports a role for attractor dynamics in the generation of grid pattern. PMID:25714908

Galilean-invariant Nosé-Hoover-type thermostats.

PubMed

Pieprzyk, S; Heyes, D M; Maćkowiak, Sz; Brańka, A C

2015-03-01

A new pairwise Nosé-Hoover type thermostat for molecular dynamics (MD) simulations which is similar in construction to the pair-velocity thermostat of Allen and Schmid, [Mol. Simul. 33, 21 (2007)] (AS) but is based on the configurational thermostat is proposed and tested. Both thermostats generate the canonical velocity distribution, are Galilean invariant, and conserve linear and angular momentum. The unique feature of the pairwise thermostats is an unconditional conservation of the total angular momentum, which is important for thermalizing isolated systems and those nonequilibrium bulk systems manifesting local rotating currents. These thermostats were benchmarked against the corresponding Nosé-Hoover (NH) and Braga-Travis prescriptions, being based on the kinetic and configurational definitions of temperature, respectively. Some differences between the shear-rate-dependent shear viscosity from Sllod nonequilibrium MD are observed at high shear rates using the different thermostats. The thermostats based on the configurational temperature produced very similar monotically decaying shear viscosity (shear thinning) with increasing shear rate, while the NH method showed discontinuous shear thinning into a string phase, and the AS method produced a continuous increase of viscosity (shear thickening), after a shear thinning region at lower shear rates. Both pairwise additive thermostats are neither purely kinetic nor configurational in definition, and possible directions for further improvement in certain aspects are discussed.

Population and forensic genetic analyses of mitochondrial DNA control region variation from six major provinces in the Korean population.

PubMed

Hong, Seung Beom; Kim, Ki Cheol; Kim, Wook

2015-07-01

We generated complete mitochondrial DNA (mtDNA) control region sequences from 704 unrelated individuals residing in six major provinces in Korea. In addition to our earlier survey of the distribution of mtDNA haplogroup variation, a total of 560 different haplotypes characterized by 271 polymorphic sites were identified, of which 473 haplotypes were unique. The gene diversity and random match probability were 0.9989 and 0.0025, respectively. According to the pairwise comparison of the 704 control region sequences, the mean number of pairwise differences between individuals was 13.47±6.06. Based on the result of mtDNA control region sequences, pairwise FST genetic distances revealed genetic homogeneity of the Korean provinces on a peninsular level, except in samples from Jeju Island. This result indicates there may be a need to formulate a local mtDNA database for Jeju Island, to avoid bias in forensic parameter estimates caused by genetic heterogeneity of the population. Thus, the present data may help not only in personal identification but also in determining maternal lineages to provide an expanded and reliable Korean mtDNA database. These data will be available on the EMPOP database via accession number EMP00661. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Galilean-invariant Nosé-Hoover-type thermostats

NASA Astrophysics Data System (ADS)

Pieprzyk, S.; Heyes, D. M.; Maćkowiak, Sz.; Brańka, A. C.

2015-03-01

A new pairwise Nosé-Hoover type thermostat for molecular dynamics (MD) simulations which is similar in construction to the pair-velocity thermostat of Allen and Schmid, [Mol. Simul. 33, 21 (2007), 10.1080/08927020601052856] (AS) but is based on the configurational thermostat is proposed and tested. Both thermostats generate the canonical velocity distribution, are Galilean invariant, and conserve linear and angular momentum. The unique feature of the pairwise thermostats is an unconditional conservation of the total angular momentum, which is important for thermalizing isolated systems and those nonequilibrium bulk systems manifesting local rotating currents. These thermostats were benchmarked against the corresponding Nosé-Hoover (NH) and Braga-Travis prescriptions, being based on the kinetic and configurational definitions of temperature, respectively. Some differences between the shear-rate-dependent shear viscosity from Sllod nonequilibrium MD are observed at high shear rates using the different thermostats. The thermostats based on the configurational temperature produced very similar monotically decaying shear viscosity (shear thinning) with increasing shear rate, while the NH method showed discontinuous shear thinning into a string phase, and the AS method produced a continuous increase of viscosity (shear thickening), after a shear thinning region at lower shear rates. Both pairwise additive thermostats are neither purely kinetic nor configurational in definition, and possible directions for further improvement in certain aspects are discussed.

Pairwise-Comparison Software

NASA Technical Reports Server (NTRS)

Ricks, Wendell R.

1995-01-01

Pairwise comparison (PWC) is computer program that collects data for psychometric scaling techniques now used in cognitive research. It applies technique of pairwise comparisons, which is one of many techniques commonly used to acquire the data necessary for analyses. PWC administers task, collects data from test subject, and formats data for analysis. Written in Turbo Pascal v6.0.

Representing genetic variation as continuous surfaces: An approach for identifying spatial dependency in landscape genetic studies

Treesearch

Melanie A. Murphy; Jeffrey S. Evans; Samuel A. Cushman; Andrew Storfer

2008-01-01

Landscape genetics, an emerging field integrating landscape ecology and population genetics, has great potential to influence our understanding of habitat connectivity and distribution of organisms. Whereas typical population genetics studies summarize gene flow as pairwise measures between sampling localities, landscape characteristics that influence population...

40 CFR 158.34 - Flagging of studies for potential adverse effects.

Code of Federal Regulations, 2013 CFR

2013-07-01

... in malformations, pre- or post-natal deaths, or persistent functional or behavioral changes on a... statistically significant (pairwise p≤0.05) increase of any type of neoplasm in any test group, males or females... type of uncommon or rare neoplasms in any test group, males or females animals at any dose level...

40 CFR 158.34 - Flagging of studies for potential adverse effects.

Code of Federal Regulations, 2010 CFR

2010-07-01

... in malformations, pre- or post-natal deaths, or persistent functional or behavioral changes on a... statistically significant (pairwise p≤ 0.05) increase of any type of neoplasm in any test group, males or... type of uncommon or rare neoplasms in any test group, males or females animals at any dose level...

40 CFR 158.34 - Flagging of studies for potential adverse effects.

Code of Federal Regulations, 2011 CFR

2011-07-01

... in malformations, pre- or post-natal deaths, or persistent functional or behavioral changes on a... statistically significant (pairwise p≤ 0.05) increase of any type of neoplasm in any test group, males or... type of uncommon or rare neoplasms in any test group, males or females animals at any dose level...

40 CFR 158.34 - Flagging of studies for potential adverse effects.

Code of Federal Regulations, 2014 CFR

2014-07-01

... in malformations, pre- or post-natal deaths, or persistent functional or behavioral changes on a... statistically significant (pairwise p≤0.05) increase of any type of neoplasm in any test group, males or females... type of uncommon or rare neoplasms in any test group, males or females animals at any dose level...

40 CFR 158.34 - Flagging of studies for potential adverse effects.

Code of Federal Regulations, 2012 CFR

2012-07-01

... in malformations, pre- or post-natal deaths, or persistent functional or behavioral changes on a... statistically significant (pairwise p≤0.05) increase of any type of neoplasm in any test group, males or females... type of uncommon or rare neoplasms in any test group, males or females animals at any dose level...

Discovery and identification of a series of alkyl decalin isomers in petroleum geological samples.

PubMed

Wang, Huitong; Zhang, Shuichang; Weng, Na; Zhang, Bin; Zhu, Guangyou; Liu, Lingyan

2015-07-07

The comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry (GC × GC/TOFMS) has been used to characterize a crude oil and a source rock extract sample. During the process, a series of pairwise components between monocyclic alkanes and mono-aromatics have been discovered. After tentative assignments of decahydronaphthalene isomers, a series of alkyl decalin isomers have been synthesized and used for identification and validation of these petroleum compounds. From both the MS and chromatography information, these pairwise compounds were identified as 2-alkyl-decahydronaphthalenes and 1-alkyl-decahydronaphthalenes. The polarity of 1-alkyl-decahydronaphthalenes was stronger. Their long chain alkyl substituent groups may be due to bacterial transformation or different oil cracking events. This systematic profiling of alkyl-decahydronaphthalene isomers provides further understanding and recognition of these potential petroleum biomarkers.

Exact p-values for pairwise comparison of Friedman rank sums, with application to comparing classifiers.

PubMed

Eisinga, Rob; Heskes, Tom; Pelzer, Ben; Te Grotenhuis, Manfred

2017-01-25

The Friedman rank sum test is a widely-used nonparametric method in computational biology. In addition to examining the overall null hypothesis of no significant difference among any of the rank sums, it is typically of interest to conduct pairwise comparison tests. Current approaches to such tests rely on large-sample approximations, due to the numerical complexity of computing the exact distribution. These approximate methods lead to inaccurate estimates in the tail of the distribution, which is most relevant for p-value calculation. We propose an efficient, combinatorial exact approach for calculating the probability mass distribution of the rank sum difference statistic for pairwise comparison of Friedman rank sums, and compare exact results with recommended asymptotic approximations. Whereas the chi-squared approximation performs inferiorly to exact computation overall, others, particularly the normal, perform well, except for the extreme tail. Hence exact calculation offers an improvement when small p-values occur following multiple testing correction. Exact inference also enhances the identification of significant differences whenever the observed values are close to the approximate critical value. We illustrate the proposed method in the context of biological machine learning, were Friedman rank sum difference tests are commonly used for the comparison of classifiers over multiple datasets. We provide a computationally fast method to determine the exact p-value of the absolute rank sum difference of a pair of Friedman rank sums, making asymptotic tests obsolete. Calculation of exact p-values is easy to implement in statistical software and the implementation in R is provided in one of the Additional files and is also available at http://www.ru.nl/publish/pages/726696/friedmanrsd.zip .

Additional considerations are required when preparing a protocol for a systematic review with multiple interventions.

PubMed

Chaimani, Anna; Caldwell, Deborah M; Li, Tianjing; Higgins, Julian P T; Salanti, Georgia

2017-03-01

The number of systematic reviews that aim to compare multiple interventions using network meta-analysis is increasing. In this study, we highlight aspects of a standard systematic review protocol that may need modification when multiple interventions are to be compared. We take the protocol format suggested by Cochrane for a standard systematic review as our reference and compare the considerations for a pairwise review with those required for a valid comparison of multiple interventions. We suggest new sections for protocols of systematic reviews including network meta-analyses with a focus on how to evaluate their assumptions. We provide example text from published protocols to exemplify the considerations. Standard systematic review protocols for pairwise meta-analyses need extensions to accommodate the increased complexity of network meta-analysis. Our suggested modifications are widely applicable to both Cochrane and non-Cochrane systematic reviews involving network meta-analyses. Copyright © 2017 Elsevier Inc. All rights reserved.

Ethanol modifies the effect of handling stress on gene expression: problems in the analysis of two-way gene expression studies in mouse brain.

PubMed

Rulten, Stuart L; Ripley, Tamzin L; Manerakis, Ektor; Stephens, David N; Mayne, Lynne V

2006-08-02

Studies analysing the effects of acute treatments on animal behaviour and brain biochemistry frequently use pairwise comparisons between sham-treated and -untreated animals. In this study, we analyse expression of tPA, Grik2, Smarca2 and the transcription factor, Sp1, in mouse cerebellum following acute ethanol treatment. Expression is compared to saline-injected and -untreated control animals. We demonstrate that acute i.p. injection of saline may alter gene expression in a gene-specific manner and that ethanol may modify the effects of sham treatment on gene expression, as well as inducing specific effects independent of any handling related stress. In addition to demonstrating the complexity of gene expression in response to physical and environmental stress, this work raises questions on the interpretation and validity of studies relying on pairwise comparisons.

Acoustically mediated long-range interaction among multiple spherical particles exposed to a plane standing wave

NASA Astrophysics Data System (ADS)

Zhang, Shenwei; Qiu, Chunyin; Wang, Mudi; Ke, Manzhu; Liu, Zhengyou

2016-11-01

In this work, we study the acoustically mediated interaction forces among multiple well-separated spherical particles trapped in the same node or antinode plane of a standing wave. An analytical expression of the acoustic interaction force is derived, which is accurate even for the particles beyond the Rayleigh limit. Interestingly, the multi-particle system can be decomposed into a series of independent two-particle systems described by pairwise interactions. Each pairwise interaction is a long-range interaction, as characterized by a soft oscillatory attenuation (at the power exponent of n = -1 or -2). The vector additivity of the acoustic interaction force, which is not well expected considering the nonlinear nature of the acoustic radiation force, is greatly useful for exploring a system consisting of a large number of particles. The capability of self-organizing a big particle cluster can be anticipated through such acoustically controllable long-range interaction.

Differential Item Functioning Detection across Two Methods of Defining Group Comparisons: Pairwise and Composite Group Comparisons

ERIC Educational Resources Information Center

Sari, Halil Ibrahim; Huggins, Anne Corinne

2015-01-01

This study compares two methods of defining groups for the detection of differential item functioning (DIF): (a) pairwise comparisons and (b) composite group comparisons. We aim to emphasize and empirically support the notion that the choice of pairwise versus composite group definitions in DIF is a reflection of how one defines fairness in DIF…

Metabolic network prediction through pairwise rational kernels.

PubMed

Roche-Lima, Abiel; Domaratzki, Michael; Fristensky, Brian

2014-09-26

Metabolic networks are represented by the set of metabolic pathways. Metabolic pathways are a series of biochemical reactions, in which the product (output) from one reaction serves as the substrate (input) to another reaction. Many pathways remain incompletely characterized. One of the major challenges of computational biology is to obtain better models of metabolic pathways. Existing models are dependent on the annotation of the genes. This propagates error accumulation when the pathways are predicted by incorrectly annotated genes. Pairwise classification methods are supervised learning methods used to classify new pair of entities. Some of these classification methods, e.g., Pairwise Support Vector Machines (SVMs), use pairwise kernels. Pairwise kernels describe similarity measures between two pairs of entities. Using pairwise kernels to handle sequence data requires long processing times and large storage. Rational kernels are kernels based on weighted finite-state transducers that represent similarity measures between sequences or automata. They have been effectively used in problems that handle large amount of sequence information such as protein essentiality, natural language processing and machine translations. We create a new family of pairwise kernels using weighted finite-state transducers (called Pairwise Rational Kernel (PRK)) to predict metabolic pathways from a variety of biological data. PRKs take advantage of the simpler representations and faster algorithms of transducers. Because raw sequence data can be used, the predictor model avoids the errors introduced by incorrect gene annotations. We then developed several experiments with PRKs and Pairwise SVM to validate our methods using the metabolic network of Saccharomyces cerevisiae. As a result, when PRKs are used, our method executes faster in comparison with other pairwise kernels. Also, when we use PRKs combined with other simple kernels that include evolutionary information, the accuracy values have been improved, while maintaining lower construction and execution times. The power of using kernels is that almost any sort of data can be represented using kernels. Therefore, completely disparate types of data can be combined to add power to kernel-based machine learning methods. When we compared our proposal using PRKs with other similar kernel, the execution times were decreased, with no compromise of accuracy. We also proved that by combining PRKs with other kernels that include evolutionary information, the accuracy can also also be improved. As our proposal can use any type of sequence data, genes do not need to be properly annotated, avoiding accumulation errors because of incorrect previous annotations.

Power and sample-size estimation for microbiome studies using pairwise distances and PERMANOVA.

PubMed

Kelly, Brendan J; Gross, Robert; Bittinger, Kyle; Sherrill-Mix, Scott; Lewis, James D; Collman, Ronald G; Bushman, Frederic D; Li, Hongzhe

2015-08-01

The variation in community composition between microbiome samples, termed beta diversity, can be measured by pairwise distance based on either presence-absence or quantitative species abundance data. PERMANOVA, a permutation-based extension of multivariate analysis of variance to a matrix of pairwise distances, partitions within-group and between-group distances to permit assessment of the effect of an exposure or intervention (grouping factor) upon the sampled microbiome. Within-group distance and exposure/intervention effect size must be accurately modeled to estimate statistical power for a microbiome study that will be analyzed with pairwise distances and PERMANOVA. We present a framework for PERMANOVA power estimation tailored to marker-gene microbiome studies that will be analyzed by pairwise distances, which includes: (i) a novel method for distance matrix simulation that permits modeling of within-group pairwise distances according to pre-specified population parameters; (ii) a method to incorporate effects of different sizes within the simulated distance matrix; (iii) a simulation-based method for estimating PERMANOVA power from simulated distance matrices; and (iv) an R statistical software package that implements the above. Matrices of pairwise distances can be efficiently simulated to satisfy the triangle inequality and incorporate group-level effects, which are quantified by the adjusted coefficient of determination, omega-squared (ω2). From simulated distance matrices, available PERMANOVA power or necessary sample size can be estimated for a planned microbiome study. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hardy, David J., E-mail: dhardy@illinois.edu; Schulten, Klaus; Wolff, Matthew A.

2016-03-21

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation methodmore » (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle–mesh Ewald method falls short.« less

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations.

PubMed

Hardy, David J; Wolff, Matthew A; Xia, Jianlin; Schulten, Klaus; Skeel, Robert D

2016-03-21

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation method (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle-mesh Ewald method falls short.

Pythagorean fuzzy analytic hierarchy process to multi-criteria decision making

NASA Astrophysics Data System (ADS)

Mohd, Wan Rosanisah Wan; Abdullah, Lazim

2017-11-01

A numerous approaches have been proposed in the literature to determine the criteria of weight. The weight of criteria is very significant in the process of decision making. One of the outstanding approaches that used to determine weight of criteria is analytic hierarchy process (AHP). This method involves decision makers (DMs) to evaluate the decision to form the pair-wise comparison between criteria and alternatives. In classical AHP, the linguistic variable of pairwise comparison is presented in terms of crisp value. However, this method is not appropriate to present the real situation of the problems because it involved the uncertainty in linguistic judgment. For this reason, AHP has been extended by incorporating the Pythagorean fuzzy sets. In addition, no one has found in the literature proposed how to determine the weight of criteria using AHP under Pythagorean fuzzy sets. In order to solve the MCDM problem, the Pythagorean fuzzy analytic hierarchy process is proposed to determine the criteria weight of the evaluation criteria. Using the linguistic variables, pairwise comparison for evaluation criteria are made to the weights of criteria using Pythagorean fuzzy numbers (PFNs). The proposed method is implemented in the evaluation problem in order to demonstrate its applicability. This study shows that the proposed method provides us with a useful way and a new direction in solving MCDM problems with Pythagorean fuzzy context.

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Hardy, David J.; Wolff, Matthew A.; Xia, Jianlin; Schulten, Klaus; Skeel, Robert D.

2016-03-01

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation method (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle-mesh Ewald method falls short.

Benchmarking Inverse Statistical Approaches for Protein Structure and Design with Exactly Solvable Models.

PubMed

Jacquin, Hugo; Gilson, Amy; Shakhnovich, Eugene; Cocco, Simona; Monasson, Rémi

2016-05-01

Inverse statistical approaches to determine protein structure and function from Multiple Sequence Alignments (MSA) are emerging as powerful tools in computational biology. However the underlying assumptions of the relationship between the inferred effective Potts Hamiltonian and real protein structure and energetics remain untested so far. Here we use lattice protein model (LP) to benchmark those inverse statistical approaches. We build MSA of highly stable sequences in target LP structures, and infer the effective pairwise Potts Hamiltonians from those MSA. We find that inferred Potts Hamiltonians reproduce many important aspects of 'true' LP structures and energetics. Careful analysis reveals that effective pairwise couplings in inferred Potts Hamiltonians depend not only on the energetics of the native structure but also on competing folds; in particular, the coupling values reflect both positive design (stabilization of native conformation) and negative design (destabilization of competing folds). In addition to providing detailed structural information, the inferred Potts models used as protein Hamiltonian for design of new sequences are able to generate with high probability completely new sequences with the desired folds, which is not possible using independent-site models. Those are remarkable results as the effective LP Hamiltonians used to generate MSA are not simple pairwise models due to the competition between the folds. Our findings elucidate the reasons for the success of inverse approaches to the modelling of proteins from sequence data, and their limitations.

Comparison of predicted binders in Rhipicephalus (Boophilus) microplus intestine protein variants Bm86 Campo Grande strain, Bm86 and Bm95.

PubMed

Andreotti, Renato; Pedroso, Marisela S; Caetano, Alexandre R; Martins, Natália F

2008-01-01

This paper reports the sequence analysis of Bm86 Campo Grande strain comparing it with Bm86 and Bm95 antigens from the preparations TickGardPLUS and Gavac, respectively. The PCR product was cloned into pMOSBlue and sequenced. The secondary structure prediction tool PSIPRED was used to calculate alpha helices and beta strand contents of the predicted polypeptide. The hydrophobicity profile was calculated using the algorithms from the Hopp and Woods method, in addition to identification of potential MHC class-I binding regions in the antigens. Pair-wise alignment revealed that the similarity between Bm86 Campo Grande strain and Bm86 is 0.2% higher than that between Bm86 Campo Grande strain and Bm95 antigens. The identities were 96.5% and 96.3% respectively. Major suggestive differences in hydrophobicity were predicted among the sequences in two specific regions.

Nanoscale swimmers: hydrodynamic interactions and propulsion of molecular machines

NASA Astrophysics Data System (ADS)

Sakaue, T.; Kapral, R.; Mikhailov, A. S.

2010-06-01

Molecular machines execute nearly regular cyclic conformational changes as a result of ligand binding and product release. This cyclic conformational dynamics is generally non-reciprocal so that under time reversal a different sequence of machine conformations is visited. Since such changes occur in a solvent, coupling to solvent hydrodynamic modes will generally result in self-propulsion of the molecular machine. These effects are investigated for a class of coarse grained models of protein machines consisting of a set of beads interacting through pair-wise additive potentials. Hydrodynamic effects are incorporated through a configuration-dependent mobility tensor, and expressions for the propulsion linear and angular velocities, as well as the stall force, are obtained. In the limit where conformational changes are small so that linear response theory is applicable, it is shown that propulsion is exponentially small; thus, propulsion is nonlinear phenomenon. The results are illustrated by computations on a simple model molecular machine.

Analysis of autism susceptibility gene loci on chromosomes 1p, 4p, 6q, 7q, 13q, 15q, 16p, 17q, 19q and 22q in Finnish multiplex families.

PubMed

Auranen, M; Nieminen, T; Majuri, S; Vanhala, R; Peltonen, L; Järvelä, I

2000-05-01

The role of genetic factors in the etiology of the autistic spectrum of disorders has clearly been demonstrated. Ten chromosomal regions, on chromosomes 1p, 4p, 6q, 7q, 13q, 15q, 16p, 17q, 19q and 22q have potentially been linked to autism.1-8 We have analyzed these chromosomal regions in a total of 17 multiplex families with autism originating from the isolated Finnish population by pairwise linkage analysis and sib-pair analysis. Mild evidence for putative contribution was found only with the 1p chromosomal region in the susceptibility to autism. Our data suggest that additional gene loci exist for autism which will be detectable in and even restricted to the isolated Finnish population.

Dynamic Infinite Mixed-Membership Stochastic Blockmodel.

PubMed

Fan, Xuhui; Cao, Longbing; Xu, Richard Yi Da

2015-09-01

Directional and pairwise measurements are often used to model interactions in a social network setting. The mixed-membership stochastic blockmodel (MMSB) was a seminal work in this area, and its ability has been extended. However, models such as MMSB face particular challenges in modeling dynamic networks, for example, with the unknown number of communities. Accordingly, this paper proposes a dynamic infinite mixed-membership stochastic blockmodel, a generalized framework that extends the existing work to potentially infinite communities inside a network in dynamic settings (i.e., networks are observed over time). Additional model parameters are introduced to reflect the degree of persistence among one's memberships at consecutive time stamps. Under this framework, two specific models, namely mixture time variant and mixture time invariant models, are proposed to depict two different time correlation structures. Two effective posterior sampling strategies and their results are presented, respectively, using synthetic and real-world data.

Simulation of water solutions of Ni 2+ at infinite dilution

NASA Astrophysics Data System (ADS)

Natália, M.; Cordeiro, D. S.; Ignaczak, Anna; Gomes, José A. N. F.

1993-10-01

A new ab initio pair potential is developed to describe the nickel—water interactions in Ni(II) aqueous solutions. Results of Monte Carlo simulations for the Ni(II)(H 2O) 200 system are presented for this pair potential with and without three-body classical polarization terms (the water—water interaction is described by the ab initio MCY potential). The structure of the solution around Ni(II) is discussed in terms of radial distribution functions, coordination numbers and thermal ellipsoids. The results show that the three-body terms have a non-negligible effect on the simulated solution. In fact, the experimental coordination number of six is reproduced with the full potential while a higher value is predicted when the simple pairwise-additive potential is used. The equilibrium NiO distance for the first hydration shell is also dependent on the use of the three-body terms. Comparison of our distribution functions with those obtained by neutron-diffraction experiments shows a reasonable quantitative agreement. Statistical pattern recognition analysis has also been applied to our simulations in order to better understand the local thermal motion of the water molecules around the metal ion. In this way, thermal ellipsoids have been computed (and graphically displayed) for each atom of the water molecules belonging to the Ni(II) first hydration shell. This analysis revealed that the twisting and bending motions are greater than the radial motion, and that the hydrogens have a higher mobility than the oxygens. In addition, a thermodynamic perturbation method has been incorporated in our Monte Carlo procedure in order to compute the free energy of hydration for the Ni(II) ion. Agreement between these results and the experimental ones is also sufficiently reasonable to demonstrate the feasibility of this new potential for the nickel—water interactions.

Pair-Wise Trajectory Management-Oceanic (PTM-O) . [Concept of Operations—Version 3.9

NASA Technical Reports Server (NTRS)

Jones, Kenneth M.

2014-01-01

This document describes the Pair-wise Trajectory Management-Oceanic (PTM-O) Concept of Operations (ConOps). Pair-wise Trajectory Management (PTM) is a concept that includes airborne and ground-based capabilities designed to enable and to benefit from, airborne pair-wise distance-monitoring capability. PTM includes the capabilities needed for the controller to issue a PTM clearance that resolves a conflict for a specific pair of aircraft. PTM avionics include the capabilities needed for the flight crew to manage their trajectory relative to specific designated aircraft. Pair-wise Trajectory Management PTM-Oceanic (PTM-O) is a regional specific application of the PTM concept. PTM is sponsored by the National Aeronautics and Space Administration (NASA) Concept and Technology Development Project (part of NASA's Airspace Systems Program). The goal of PTM is to use enhanced and distributed communications and surveillance along with airborne tools to permit reduced separation standards for given aircraft pairs, thereby increasing the capacity and efficiency of aircraft operations at a given altitude or volume of airspace.

A pairwise maximum entropy model accurately describes resting-state human brain networks

PubMed Central

Watanabe, Takamitsu; Hirose, Satoshi; Wada, Hiroyuki; Imai, Yoshio; Machida, Toru; Shirouzu, Ichiro; Konishi, Seiki; Miyashita, Yasushi; Masuda, Naoki

2013-01-01

The resting-state human brain networks underlie fundamental cognitive functions and consist of complex interactions among brain regions. However, the level of complexity of the resting-state networks has not been quantified, which has prevented comprehensive descriptions of the brain activity as an integrative system. Here, we address this issue by demonstrating that a pairwise maximum entropy model, which takes into account region-specific activity rates and pairwise interactions, can be robustly and accurately fitted to resting-state human brain activities obtained by functional magnetic resonance imaging. Furthermore, to validate the approximation of the resting-state networks by the pairwise maximum entropy model, we show that the functional interactions estimated by the pairwise maximum entropy model reflect anatomical connexions more accurately than the conventional functional connectivity method. These findings indicate that a relatively simple statistical model not only captures the structure of the resting-state networks but also provides a possible method to derive physiological information about various large-scale brain networks. PMID:23340410

Exploring multicollinearity using a random matrix theory approach.

PubMed

Feher, Kristen; Whelan, James; Müller, Samuel

2012-01-01

Clustering of gene expression data is often done with the latent aim of dimension reduction, by finding groups of genes that have a common response to potentially unknown stimuli. However, what is poorly understood to date is the behaviour of a low dimensional signal embedded in high dimensions. This paper introduces a multicollinear model which is based on random matrix theory results, and shows potential for the characterisation of a gene cluster's correlation matrix. This model projects a one dimensional signal into many dimensions and is based on the spiked covariance model, but rather characterises the behaviour of the corresponding correlation matrix. The eigenspectrum of the correlation matrix is empirically examined by simulation, under the addition of noise to the original signal. The simulation results are then used to propose a dimension estimation procedure of clusters from data. Moreover, the simulation results warn against considering pairwise correlations in isolation, as the model provides a mechanism whereby a pair of genes with `low' correlation may simply be due to the interaction of high dimension and noise. Instead, collective information about all the variables is given by the eigenspectrum.

Power and sample-size estimation for microbiome studies using pairwise distances and PERMANOVA

PubMed Central

Kelly, Brendan J.; Gross, Robert; Bittinger, Kyle; Sherrill-Mix, Scott; Lewis, James D.; Collman, Ronald G.; Bushman, Frederic D.; Li, Hongzhe

2015-01-01

Motivation: The variation in community composition between microbiome samples, termed beta diversity, can be measured by pairwise distance based on either presence–absence or quantitative species abundance data. PERMANOVA, a permutation-based extension of multivariate analysis of variance to a matrix of pairwise distances, partitions within-group and between-group distances to permit assessment of the effect of an exposure or intervention (grouping factor) upon the sampled microbiome. Within-group distance and exposure/intervention effect size must be accurately modeled to estimate statistical power for a microbiome study that will be analyzed with pairwise distances and PERMANOVA. Results: We present a framework for PERMANOVA power estimation tailored to marker-gene microbiome studies that will be analyzed by pairwise distances, which includes: (i) a novel method for distance matrix simulation that permits modeling of within-group pairwise distances according to pre-specified population parameters; (ii) a method to incorporate effects of different sizes within the simulated distance matrix; (iii) a simulation-based method for estimating PERMANOVA power from simulated distance matrices; and (iv) an R statistical software package that implements the above. Matrices of pairwise distances can be efficiently simulated to satisfy the triangle inequality and incorporate group-level effects, which are quantified by the adjusted coefficient of determination, omega-squared (ω2). From simulated distance matrices, available PERMANOVA power or necessary sample size can be estimated for a planned microbiome study. Availability and implementation: http://github.com/brendankelly/micropower. Contact: brendank@mail.med.upenn.edu or hongzhe@upenn.edu PMID:25819674

Particle-based simulations of self-motile suspensions

NASA Astrophysics Data System (ADS)

Hinz, Denis F.; Panchenko, Alexander; Kim, Tae-Yeon; Fried, Eliot

2015-11-01

A simple model for simulating flows of active suspensions is investigated. The approach is based on dissipative particle dynamics. While the model is potentially applicable to a wide range of self-propelled particle systems, the specific class of self-motile bacterial suspensions is considered as a modeling scenario. To mimic the rod-like geometry of a bacterium, two dissipative particle dynamics particles are connected by a stiff harmonic spring to form an aggregate dissipative particle dynamics molecule. Bacterial motility is modeled through a constant self-propulsion force applied along the axis of each such aggregate molecule. The model accounts for hydrodynamic interactions between self-propelled agents through the pairwise dissipative interactions conventional to dissipative particle dynamics. Numerical simulations are performed using a customized version of the open-source software package LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) software package. Detailed studies of the influence of agent concentration, pairwise dissipative interactions, and Stokes friction on the statistics of the system are provided. The simulations are used to explore the influence of hydrodynamic interactions in active suspensions. For high agent concentrations in combination with dominating pairwise dissipative forces, strongly correlated motion patterns and a fluid-like spectral distributions of kinetic energy are found. In contrast, systems dominated by Stokes friction exhibit weaker spatial correlations of the velocity field. These results indicate that hydrodynamic interactions may play an important role in the formation of spatially extended structures in active suspensions.

A Computational Study of Rare Gas Clusters: Stepping Stones to the Solid State

ERIC Educational Resources Information Center

Glendening, Eric D.; Halpern, Arthur M.

2012-01-01

An upper-level undergraduate or beginning graduate project is described in which students obtain the Lennard-Jones 6-12 potential parameters for Ne[subscript 2] and Ar[subscript 2] from ab initio calculations and use the results to express pairwise interactions between the atoms in clusters containing up to N = 60 atoms. The students use simulated…

Measurement of the pairwise kinematic Sunyaev-Zeldovich effect with Planck and BOSS data

NASA Astrophysics Data System (ADS)

Li, Yi-Chao; Ma, Yin-Zhe; Remazeilles, Mathieu; Moodley, Kavilan

2018-01-01

We present a new measurement of the kinetic Sunyaev-Zeldovich effect (kSZ) using Planck cosmic microwave background (CMB) and Baryon Oscillation Spectroscopic Survey (BOSS) data. Using the "LowZ North/South" galaxy catalogue from BOSS DR12, and the group catalogue from BOSS DR13, we evaluate the mean pairwise kSZ temperature associated with BOSS galaxies. We construct a "Central Galaxies Catalogue" (CGC) which consists of isolated galaxies from the original BOSS data set, and apply the aperture photometry (AP) filter to suppress the primary CMB contribution. By constructing a halo model to fit the pairwise kSZ function, we constrain the mean optical depth to be τ ¯=(0.53 ±0.32 )×10-4(1.65 σ ) for LowZ North CGC, τ ¯ =(0.30 ±0.57 )×10-4(0.53 σ ) for LowZ South CGC, and τ ¯ =(0.43 ±0.28 )×10-4(1.53 σ ) for DR13 Group. In addition, we vary the radius of the AP filter and find that the AP size of 7 arcmin gives the maximum detection for τ ¯. We also investigate the dependence of the signal with halo mass and find τ ¯ =(0.32 ±0.36 )×10-4(0.8 σ ) and τ ¯ =(0.67 ±0.46 )×10-4(1.4 σ ) for DR13 Group with halo mass restricted to, respectively, less and greater than its median halo mass, 1 012 h-1M⊙ . For the LowZ North CGC sample restricted to Mh≳1014 h-1M⊙ there is no detection of the kSZ signal because these high mass halos are associated with the high-redshift galaxies of the LowZ North catalogue, which have limited contribution to the pairwise kSZ signals.

Efficient pairwise RNA structure prediction using probabilistic alignment constraints in Dynalign

PubMed Central

2007-01-01

Background Joint alignment and secondary structure prediction of two RNA sequences can significantly improve the accuracy of the structural predictions. Methods addressing this problem, however, are forced to employ constraints that reduce computation by restricting the alignments and/or structures (i.e. folds) that are permissible. In this paper, a new methodology is presented for the purpose of establishing alignment constraints based on nucleotide alignment and insertion posterior probabilities. Using a hidden Markov model, posterior probabilities of alignment and insertion are computed for all possible pairings of nucleotide positions from the two sequences. These alignment and insertion posterior probabilities are additively combined to obtain probabilities of co-incidence for nucleotide position pairs. A suitable alignment constraint is obtained by thresholding the co-incidence probabilities. The constraint is integrated with Dynalign, a free energy minimization algorithm for joint alignment and secondary structure prediction. The resulting method is benchmarked against the previous version of Dynalign and against other programs for pairwise RNA structure prediction. Results The proposed technique eliminates manual parameter selection in Dynalign and provides significant computational time savings in comparison to prior constraints in Dynalign while simultaneously providing a small improvement in the structural prediction accuracy. Savings are also realized in memory. In experiments over a 5S RNA dataset with average sequence length of approximately 120 nucleotides, the method reduces computation by a factor of 2. The method performs favorably in comparison to other programs for pairwise RNA structure prediction: yielding better accuracy, on average, and requiring significantly lesser computational resources. Conclusion Probabilistic analysis can be utilized in order to automate the determination of alignment constraints for pairwise RNA structure prediction methods in a principled fashion. These constraints can reduce the computational and memory requirements of these methods while maintaining or improving their accuracy of structural prediction. This extends the practical reach of these methods to longer length sequences. The revised Dynalign code is freely available for download. PMID:17445273

Nonclassical features of trimodal excited coherent Greenberger - Horne - Zeilinger(GHZ) - type state

NASA Astrophysics Data System (ADS)

Merlin, J.; Ahmed, A. B. M.; Mohammed, S. Naina

2017-06-01

We examine the influence of photon excitation on each mode of the Glauber coherent GHZ type tripartite state. Concurrence is adopted as entanglement measure between bipartite entangled state. The pairwise concurrence is calculated and used as a quantifier of intermodal entanglement. The entanglement distribution among three modes is investigated using tangle as a measure and the residual entanglement is also calculated. The effect of the photon addition process on the quadrature squeezing is investigated. The higher order squeezing capacity of the photon addition process is also shown.

Comparison of potential method in analytic hierarchy process for multi-attribute of catering service companies

NASA Astrophysics Data System (ADS)

Mamat, Siti Salwana; Ahmad, Tahir; Awang, Siti Rahmah

2017-08-01

Analytic Hierarchy Process (AHP) is a method used in structuring, measuring and synthesizing criteria, in particular ranking of multiple criteria in decision making problems. On the other hand, Potential Method is a ranking procedure in which utilizes preference graph ς (V, A). Two nodes are adjacent if they are compared in a pairwise comparison whereby the assigned arc is oriented towards the more preferred node. In this paper Potential Method is used to solve problem on a catering service selection. The comparison of result by using Potential method is made with Extent Analysis. The Potential Method is found to produce the same rank as Extent Analysis in AHP.

PWC - PAIRWISE COMPARISON SOFTWARE: SOFTWARE PROGRAM FOR PAIRWISE COMPARISON TASK FOR PSYCHOMETRIC SCALING AND COGNITIVE RESEARCH

NASA Technical Reports Server (NTRS)

Ricks, W. R.

1994-01-01

PWC is used for pair-wise comparisons in both psychometric scaling techniques and cognitive research. The cognitive tasks and processes of a human operator of automated systems are now prominent considerations when defining system requirements. Recent developments in cognitive research have emphasized the potential utility of psychometric scaling techniques, such as multidimensional scaling, for representing human knowledge and cognitive processing structures. Such techniques involve collecting measurements of stimulus-relatedness from human observers. When data are analyzed using this scaling approach, an n-dimensional representation of the stimuli is produced. This resulting representation is said to describe the subject's cognitive or perceptual view of the stimuli. PWC applies one of the many techniques commonly used to acquire the data necessary for these types of analyses: pair-wise comparisons. PWC administers the task, collects the data from the test subject, and formats the data for analysis. It therefore addresses many of the limitations of the traditional "pen-and-paper" methods. By automating the data collection process, subjects are prevented from going back to check previous responses, the possibility of erroneous data transfer is eliminated, and the burden of the administration and taking of the test is eased. By using randomization, PWC ensures that subjects see the stimuli pairs presented in random order, and that each subject sees pairs in a different random order. PWC is written in Turbo Pascal v6.0 for IBM PC compatible computers running MS-DOS. The program has also been successfully compiled with Turbo Pascal v7.0. A sample executable is provided. PWC requires 30K of RAM for execution. The standard distribution medium for this program is a 5.25 inch 360K MS-DOS format diskette. Two electronic versions of the documentation are included on the diskette: one in ASCII format and one in MS Word for Windows format. PWC was developed in 1993.

Sequence specificity, statistical potentials, and three-dimensional structure prediction with self-correcting distance geometry calculations of beta-sheet formation in proteins.

PubMed Central

Zhu, H.; Braun, W.

1999-01-01

A statistical analysis of a representative data set of 169 known protein structures was used to analyze the specificity of residue interactions between spatial neighboring strands in beta-sheets. Pairwise potentials were derived from the frequency of residue pairs in nearest contact, second nearest and third nearest contacts across neighboring beta-strands compared to the expected frequency of residue pairs in a random model. A pseudo-energy function based on these statistical pairwise potentials recognized native beta-sheets among possible alternative pairings. The native pairing was found within the three lowest energies in 73% of the cases in the training data set and in 63% of beta-sheets in a test data set of 67 proteins, which were not part of the training set. The energy function was also used to detect tripeptides, which occur frequently in beta-sheets of native proteins. The majority of native partners of tripeptides were distributed in a low energy range. Self-correcting distance geometry (SECODG) calculations using distance constraints sets derived from possible low energy pairing of beta-strands uniquely identified the native pairing of the beta-sheet in pancreatic trypsin inhibitor (BPTI). These results will be useful for predicting the structure of proteins from their amino acid sequence as well as for the design of proteins containing beta-sheets. PMID:10048326

Fast and accurate estimation of the covariance between pairwise maximum likelihood distances.

PubMed

Gil, Manuel

2014-01-01

Pairwise evolutionary distances are a model-based summary statistic for a set of molecular sequences. They represent the leaf-to-leaf path lengths of the underlying phylogenetic tree. Estimates of pairwise distances with overlapping paths covary because of shared mutation events. It is desirable to take these covariance structure into account to increase precision in any process that compares or combines distances. This paper introduces a fast estimator for the covariance of two pairwise maximum likelihood distances, estimated under general Markov models. The estimator is based on a conjecture (going back to Nei & Jin, 1989) which links the covariance to path lengths. It is proven here under a simple symmetric substitution model. A simulation shows that the estimator outperforms previously published ones in terms of the mean squared error.

Fast and accurate estimation of the covariance between pairwise maximum likelihood distances

PubMed Central

2014-01-01

Pairwise evolutionary distances are a model-based summary statistic for a set of molecular sequences. They represent the leaf-to-leaf path lengths of the underlying phylogenetic tree. Estimates of pairwise distances with overlapping paths covary because of shared mutation events. It is desirable to take these covariance structure into account to increase precision in any process that compares or combines distances. This paper introduces a fast estimator for the covariance of two pairwise maximum likelihood distances, estimated under general Markov models. The estimator is based on a conjecture (going back to Nei & Jin, 1989) which links the covariance to path lengths. It is proven here under a simple symmetric substitution model. A simulation shows that the estimator outperforms previously published ones in terms of the mean squared error. PMID:25279263

Frequency and longitudinal trends of household care product use

NASA Astrophysics Data System (ADS)

Moran, Rebecca E.; Bennett, Deborah H.; Tancredi, Daniel J.; Wu, Xiangmei (May); Ritz, Beate; Hertz-Picciotto, Irva

2012-08-01

The use of household cleaning products and air fresheners exposes people to a variety of chemicals, including some that have been shown to be irritants, potential carcinogens and endocrine disrupting compounds. In addition, some react with ambient ozone infiltrating to the indoor environment to form potentially toxic secondary pollutants. Although realistic estimates of usage patterns are necessary for modeling potential exposures in risk assessments, few studies have documented cleaning habits and product usage to characterize how they vary between households and over time. In addition, understanding within-household temporal variability of use is important to assess the reliability of exposure questionnaires used in epidemiological surveys and improve the cost-efficiency of data collection. In the SUPERB (Study of Use of Products and Exposure-Related Behavior) study, frequencies of use of eight types of household cleaning products and air fresheners and the performance of different types of cleaning tasks are collected in three annual telephone and six quarterly web-based surveys. All-purpose and glass cleaners were the products most frequently used among all products surveyed. Use frequencies differed by demographic and other household characteristics for some products. Product usage was internally consistent, with over 75% of pairwise cross-sectional correlations between product types statistically significantly different from zero. In addition, each product type was correlated with at least one cleaning habit. Frequency of cleaning product use and performing cleaning tasks did not vary by season. An examination of intra-household variability showed moderately to highly consistent usage patterns over time, with lower temporal consistency observed among products used more frequently, such as all-purpose cleaners. Frequency of household care product usage was consistent enough that in epidemiologic studies, participants can be classified, for example, into three categories on the basis of a single assessment, with only minimal misclassification.

Parasail: SIMD C library for global, semi-global, and local pairwise sequence alignments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daily, Jeffrey A.

Sequence alignment algorithms are a key component of many bioinformatics applications. Though various fast Smith-Waterman local sequence alignment implementations have been developed for x86 CPUs, most are embedded into larger database search tools. In addition, fast implementations of Needleman-Wunsch global sequence alignment and its semi-global variants are not as widespread. This article presents the first software library for local, global, and semi-global pairwise intra-sequence alignments and improves the performance of previous intra-sequence implementations. As a result, a faster intra-sequence pairwise alignment implementation is described and benchmarked. Using a 375 residue query sequence a speed of 136 billion cell updates permore » second (GCUPS) was achieved on a dual Intel Xeon E5-2670 12-core processor system, the highest reported for an implementation based on Farrar’s ’striped’ approach. When using only a single thread, parasail was 1.7 times faster than Rognes’s SWIPE. For many score matrices, parasail is faster than BLAST. The software library is designed for 64 bit Linux, OS X, or Windows on processors with SSE2, SSE41, or AVX2. Source code is available from https://github.com/jeffdaily/parasail under the Battelle BSD-style license. In conclusion, applications that require optimal alignment scores could benefit from the improved performance. For the first time, SIMD global, semi-global, and local alignments are available in a stand-alone C library.« less

Parasail: SIMD C library for global, semi-global, and local pairwise sequence alignments

DOE PAGES

Daily, Jeffrey A.

2016-02-10

Sequence alignment algorithms are a key component of many bioinformatics applications. Though various fast Smith-Waterman local sequence alignment implementations have been developed for x86 CPUs, most are embedded into larger database search tools. In addition, fast implementations of Needleman-Wunsch global sequence alignment and its semi-global variants are not as widespread. This article presents the first software library for local, global, and semi-global pairwise intra-sequence alignments and improves the performance of previous intra-sequence implementations. As a result, a faster intra-sequence pairwise alignment implementation is described and benchmarked. Using a 375 residue query sequence a speed of 136 billion cell updates permore » second (GCUPS) was achieved on a dual Intel Xeon E5-2670 12-core processor system, the highest reported for an implementation based on Farrar’s ’striped’ approach. When using only a single thread, parasail was 1.7 times faster than Rognes’s SWIPE. For many score matrices, parasail is faster than BLAST. The software library is designed for 64 bit Linux, OS X, or Windows on processors with SSE2, SSE41, or AVX2. Source code is available from https://github.com/jeffdaily/parasail under the Battelle BSD-style license. In conclusion, applications that require optimal alignment scores could benefit from the improved performance. For the first time, SIMD global, semi-global, and local alignments are available in a stand-alone C library.« less

pyRMSD: a Python package for efficient pairwise RMSD matrix calculation and handling.

PubMed

Gil, Víctor A; Guallar, Víctor

2013-09-15

We introduce pyRMSD, an open source standalone Python package that aims at offering an integrative and efficient way of performing Root Mean Square Deviation (RMSD)-related calculations of large sets of structures. It is specially tuned to do fast collective RMSD calculations, as pairwise RMSD matrices, implementing up to three well-known superposition algorithms. pyRMSD provides its own symmetric distance matrix class that, besides the fact that it can be used as a regular matrix, helps to save memory and increases memory access speed. This last feature can dramatically improve the overall performance of any Python algorithm using it. In addition, its extensibility, testing suites and documentation make it a good choice to those in need of a workbench for developing or testing new algorithms. The source code (under MIT license), installer, test suites and benchmarks can be found at https://pele.bsc.es/ under the tools section. victor.guallar@bsc.es Supplementary data are available at Bioinformatics online.

Graph Curvature for Differentiating Cancer Networks

PubMed Central

Sandhu, Romeil; Georgiou, Tryphon; Reznik, Ed; Zhu, Liangjia; Kolesov, Ivan; Senbabaoglu, Yasin; Tannenbaum, Allen

2015-01-01

Cellular interactions can be modeled as complex dynamical systems represented by weighted graphs. The functionality of such networks, including measures of robustness, reliability, performance, and efficiency, are intrinsically tied to the topology and geometry of the underlying graph. Utilizing recently proposed geometric notions of curvature on weighted graphs, we investigate the features of gene co-expression networks derived from large-scale genomic studies of cancer. We find that the curvature of these networks reliably distinguishes between cancer and normal samples, with cancer networks exhibiting higher curvature than their normal counterparts. We establish a quantitative relationship between our findings and prior investigations of network entropy. Furthermore, we demonstrate how our approach yields additional, non-trivial pair-wise (i.e. gene-gene) interactions which may be disrupted in cancer samples. The mathematical formulation of our approach yields an exact solution to calculating pair-wise changes in curvature which was computationally infeasible using prior methods. As such, our findings lay the foundation for an analytical approach to studying complex biological networks. PMID:26169480

Numerical approach for finite volume three-body interaction

NASA Astrophysics Data System (ADS)

Guo, Peng; Gasparian, Vladimir

2018-01-01

In the present work, we study a numerical approach to one dimensional finite volume three-body interaction, the method is demonstrated by considering a toy model of three spinless particles interacting with pair-wise δ -function potentials. The numerical results are compared with the exact solutions of three spinless bosons interaction when the strength of short-range interactions are set equal for all pairs.

Approximate reasoning by pairwise comparisons. "Topodynamics of metastable brains" by Arturo Tozzi, et al.

NASA Astrophysics Data System (ADS)

Kakiashvili, Tamar; Koczkodaj, Waldemar W.; Magnot, Jean-Pierre

2017-07-01

The innovative approach in [1], ;Topodynamics of Metastable Brains; by Arturo Tozzi, James Peters, Andrew Fingelkurts, Alexander Fingelkurts, and Pedro Marijuan has a high potential of becoming a paradigm shift in the brain research. It seems that this study has successfully explored the possibility of applying a celebrated Borsuk-Ulam theorem to the operational architectonics of the fundamental brain-mind processes.

Neural networks distinguish between taste qualities based on receptor cell population responses.

PubMed

Varkevisser, B; Peterson, D; Ogura, T; Kinnamon, S C

2001-06-01

Response features of taste receptor cell action potentials were examined using an artificial neural network to determine whether they contain information about taste quality. Using the loose patch technique to record from hamster taste buds in vivo we recorded population responses of single fungiform papillae to NaCl (100 mM), sucrose (200 mM) and the synthetic sweetener NC-00274-01 (NC-01) (200 microM). Features of each response describing both burst and inter-burst characteristics were then presented to an artificial neural network for pairwise classification of taste stimuli. Responses to NaCl could be distinguished from those to both NC-01 and sucrose with accuracies of up to 86%. In contrast, pairwise comparisons between sucrose and NC-01 were not successful, scoring at chance (50%). Also, comparisons between two different concentrations of NaCl, 0.01 and 0.005 M, scored at chance. Pairwise comparisons using only those features that relate to the inter-burst behavior of the response (i.e. bursting rate) did not hinder the performance of the neural network as both sweeteners versus NaCl received scores of 75--85%. Comparisons using features corresponding to each individual burst scored poorly, receiving scores only slightly above chance. We then compared the sweeteners with varying concentrations of NaCl (0.1, 0.01, 0.005 and 0.001 M) using only those features corresponding to bursting rate within a 1 s time window. The neural network was capable of distinguishing between NaCl and NC-01 at all concentrations tested; while comparisons between NaCl and sucrose received high scores at all concentrations except 0.001 M. These results show that two different taste qualities can be distinguished from each other based solely on the bursting rates of action potentials in single taste buds and that this distinction is independent of stimulation intensity down to 0.001 M NaCl. These data suggest that action potentials in taste receptor cells may play a role in taste quality coding.

Pairwise comparisons of ten porcine tissues identify differential transcriptional regulation at the gene, isoform, promoter and transcription start site level

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farajzadeh, Leila; Hornshøj, Henrik; Momeni, Jamal

Highlights: •Transcriptome sequencing yielded 223 mill porcine RNA-seq reads, and 59,000 transcribed locations. •Establishment of unique transcription profiles for ten porcine tissues including four brain tissues. •Comparison of transcription profiles at gene, isoform, promoter and transcription start site level. •Highlights a high level of regulation of neuro-related genes at both gene, isoform, and TSS level. •Our results emphasize the pig as a valuable animal model with respect to human biological issues. -- Abstract: The transcriptome is the absolute set of transcripts in a tissue or cell at the time of sampling. In this study RNA-Seq is employed to enable themore » differential analysis of the transcriptome profile for ten porcine tissues in order to evaluate differences between the tissues at the gene and isoform expression level, together with an analysis of variation in transcription start sites, promoter usage, and splicing. Totally, 223 million RNA fragments were sequenced leading to the identification of 59,930 transcribed gene locations and 290,936 transcript variants using Cufflinks with similarity to approximately 13,899 annotated human genes. Pairwise analysis of tissues for differential expression at the gene level showed that the smallest differences were between tissues originating from the porcine brain. Interestingly, the relative level of differential expression at the isoform level did generally not vary between tissue contrasts. Furthermore, analysis of differential promoter usage between tissues, revealed a proportionally higher variation between cerebellum (CBE) versus frontal cortex and cerebellum versus hypothalamus (HYP) than in the remaining comparisons. In addition, the comparison of differential transcription start sites showed that the number of these sites is generally increased in comparisons including hypothalamus in contrast to other pairwise assessments. A comprehensive analysis of one of the tissue contrasts, i.e. cerebellum versus heart for differential variation at the gene, isoform, and transcription start site (TSS), and promoter level showed that several of the genes differed at all four levels. Interestingly, these genes were mainly annotated to the “electron transport chain” and neuronal differentiation, emphasizing that “tissue important” genes are regulated at several levels. Furthermore, our analysis shows that the “across tissue approach” has a promising potential when screening for possible explanations for variations, such as those observed at the gene expression levels.« less

O (6 ) algebraic theory of three nonrelativistic quarks bound by spin-independent interactions

NASA Astrophysics Data System (ADS)

Dmitrašinović, V.; Salom, Igor

2018-05-01

We apply the newly developed theory of permutation-symmetric O (6 ) hyperspherical harmonics to the quantum-mechanical problem of three nonrelativistic quarks confined by a spin-independent three-quark potential. We use our previously derived results to reduce the three-body Schrödinger equation to a set of coupled ordinary differential equations in the hyper-radius R with coupling coefficients expressed entirely in terms of (i) a few interaction-dependent O (6 ) expansion coefficients and (ii) O (6 ) hyperspherical harmonics matrix elements that have been evaluated in our previous paper. This system of equations allows a solution to the eigenvalue problem with homogeneous three-quark potentials, the class of which includes a number of standard Ansätze for the confining potentials, such as the Y- and Δ -string ones. We present analytic formulas for the K =2 , 3, 4, 5 shell states' eigenenergies in homogeneous three-body potentials, which we then apply to the Y and Δ strings as well as the logarithmic confining potentials. We also present numerical results for power-law pairwise potentials with the exponent ranging between -1 and +2 . In the process, we resolve the 25-year-old Taxil and Richard vs Bowler et al. controversy regarding the ordering of states in the K =3 shell, in favor of the former. Finally, we show the first clear difference between the spectra of Δ - and Y-string potentials, which appears in K ≥3 shells. Our results are generally valid, not just for confining potentials but also for many momentum-independent permutation-symmetric homogenous potentials that need not be pairwise sums of two-body terms. The potentials that can be treated in this way must be square integrable under the O (6 ) hyperangular integral, the class of which, however, does not include the Dirac δ function.

Improving the Efficiency and Effectiveness of Community Detection via Prior-Induced Equivalent Super-Network.

PubMed

Yang, Liang; Jin, Di; He, Dongxiao; Fu, Huazhu; Cao, Xiaochun; Fogelman-Soulie, Francoise

2017-03-29

Due to the importance of community structure in understanding network and a surge of interest aroused on community detectability, how to improve the community identification performance with pairwise prior information becomes a hot topic. However, most existing semi-supervised community detection algorithms only focus on improving the accuracy but ignore the impacts of priors on speeding detection. Besides, they always require to tune additional parameters and cannot guarantee pairwise constraints. To address these drawbacks, we propose a general, high-speed, effective and parameter-free semi-supervised community detection framework. By constructing the indivisible super-nodes according to the connected subgraph of the must-link constraints and by forming the weighted super-edge based on network topology and cannot-link constraints, our new framework transforms the original network into an equivalent but much smaller Super-Network. Super-Network perfectly ensures the must-link constraints and effectively encodes cannot-link constraints. Furthermore, the time complexity of super-network construction process is linear in the original network size, which makes it efficient. Meanwhile, since the constructed super-network is much smaller than the original one, any existing community detection algorithm is much faster when using our framework. Besides, the overall process will not introduce any additional parameters, making it more practical.

Evaluation of advanced multiplex short tandem repeat systems in pairwise kinship analysis.

PubMed

Tamura, Tomonori; Osawa, Motoki; Ochiai, Eriko; Suzuki, Takanori; Nakamura, Takashi

2015-09-01

The AmpFLSTR Identifiler Kit, comprising 15 autosomal short tandem repeat (STR) loci, is commonly employed in forensic practice for calculating match probabilities and parentage testing. The conventional system exhibits insufficient estimation for kinship analysis such as sibship testing because of shortness of examined loci. This study evaluated the power of the PowerPlex Fusion System, GlobalFiler Kit, and PowerPlex 21 System, which comprise more than 20 autosomal STR loci, to estimate pairwise blood relatedness (i.e., parent-child, full siblings, second-degree relatives, and first cousins). The genotypes of all 24 STR loci in 10,000 putative pedigrees were constructed by simulation. The likelihood ratio for each locus was calculated from joint probabilities for relatives and non-relatives. The combined likelihood ratio was calculated according to the product rule. The addition of STR loci improved separation between relatives and non-relatives. However, these systems were less effectively extended to the inference for first cousins. In conclusion, these advanced systems will be useful in forensic personal identification, especially in the evaluation of full siblings and second-degree relatives. Moreover, the additional loci may give rise to two major issues of more frequent mutational events and several pairs of linked loci on the same chromosome. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Feature Grouping and Selection Over an Undirected Graph.

PubMed

Yang, Sen; Yuan, Lei; Lai, Ying-Cheng; Shen, Xiaotong; Wonka, Peter; Ye, Jieping

2012-01-01

High-dimensional regression/classification continues to be an important and challenging problem, especially when features are highly correlated. Feature selection, combined with additional structure information on the features has been considered to be promising in promoting regression/classification performance. Graph-guided fused lasso (GFlasso) has recently been proposed to facilitate feature selection and graph structure exploitation, when features exhibit certain graph structures. However, the formulation in GFlasso relies on pairwise sample correlations to perform feature grouping, which could introduce additional estimation bias. In this paper, we propose three new feature grouping and selection methods to resolve this issue. The first method employs a convex function to penalize the pairwise l ∞ norm of connected regression/classification coefficients, achieving simultaneous feature grouping and selection. The second method improves the first one by utilizing a non-convex function to reduce the estimation bias. The third one is the extension of the second method using a truncated l 1 regularization to further reduce the estimation bias. The proposed methods combine feature grouping and feature selection to enhance estimation accuracy. We employ the alternating direction method of multipliers (ADMM) and difference of convex functions (DC) programming to solve the proposed formulations. Our experimental results on synthetic data and two real datasets demonstrate the effectiveness of the proposed methods.

Reaction mechanism and reaction coordinates from the viewpoint of energy flow

PubMed Central

2016-01-01

Reaction coordinates are of central importance for correct understanding of reaction dynamics in complex systems, but their counter-intuitive nature made it a daunting challenge to identify them. Starting from an energetic view of a reaction process as stochastic energy flows biased towards preferred channels, which we deemed the reaction coordinates, we developed a rigorous scheme for decomposing energy changes of a system, both potential and kinetic, into pairwise components. The pairwise energy flows between different coordinates provide a concrete statistical mechanical language for depicting reaction mechanisms. Application of this scheme to the C7eq → C7ax transition of the alanine dipeptide in vacuum revealed novel and intriguing mechanisms that eluded previous investigations of this well studied prototype system for biomolecular conformational dynamics. Using a cost function developed from the energy decomposition components by proper averaging over the transition path ensemble, we were able to identify signatures of the reaction coordinates of this system without requiring any input from human intuition. PMID:27004858

Evaluating multiple determinants of the structure of plant-animal mutualistic networks.

PubMed

Vázquez, Diego P; Chacoff, Natacha P; Cagnolo, Luciano

2009-08-01

The structure of mutualistic networks is likely to result from the simultaneous influence of neutrality and the constraints imposed by complementarity in species phenotypes, phenologies, spatial distributions, phylogenetic relationships, and sampling artifacts. We develop a conceptual and methodological framework to evaluate the relative contributions of these potential determinants. Applying this approach to the analysis of a plant-pollinator network, we show that information on relative abundance and phenology suffices to predict several aggregate network properties (connectance, nestedness, interaction evenness, and interaction asymmetry). However, such information falls short of predicting the detailed network structure (the frequency of pairwise interactions), leaving a large amount of variation unexplained. Taken together, our results suggest that both relative species abundance and complementarity in spatiotemporal distribution contribute substantially to generate observed network patters, but that this information is by no means sufficient to predict the occurrence and frequency of pairwise interactions. Future studies could use our methodological framework to evaluate the generality of our findings in a representative sample of study systems with contrasting ecological conditions.

Reaction mechanism and reaction coordinates from the viewpoint of energy flow

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Wenjin; Ma, Ao, E-mail: aoma@uic.edu

Reaction coordinates are of central importance for correct understanding of reaction dynamics in complex systems, but their counter-intuitive nature made it a daunting challenge to identify them. Starting from an energetic view of a reaction process as stochastic energy flows biased towards preferred channels, which we deemed the reaction coordinates, we developed a rigorous scheme for decomposing energy changes of a system, both potential and kinetic, into pairwise components. The pairwise energy flows between different coordinates provide a concrete statistical mechanical language for depicting reaction mechanisms. Application of this scheme to the C{sub 7eq} → C{sub 7ax} transition of themore » alanine dipeptide in vacuum revealed novel and intriguing mechanisms that eluded previous investigations of this well studied prototype system for biomolecular conformational dynamics. Using a cost function developed from the energy decomposition components by proper averaging over the transition path ensemble, we were able to identify signatures of the reaction coordinates of this system without requiring any input from human intuition.« less

An efficient semi-supervised community detection framework in social networks.

PubMed

Li, Zhen; Gong, Yong; Pan, Zhisong; Hu, Guyu

2017-01-01

Community detection is an important tasks across a number of research fields including social science, biology, and physics. In the real world, topology information alone is often inadequate to accurately find out community structure due to its sparsity and noise. The potential useful prior information such as pairwise constraints which contain must-link and cannot-link constraints can be obtained from domain knowledge in many applications. Thus, combining network topology with prior information to improve the community detection accuracy is promising. Previous methods mainly utilize the must-link constraints while cannot make full use of cannot-link constraints. In this paper, we propose a semi-supervised community detection framework which can effectively incorporate two types of pairwise constraints into the detection process. Particularly, must-link and cannot-link constraints are represented as positive and negative links, and we encode them by adding different graph regularization terms to penalize closeness of the nodes. Experiments on multiple real-world datasets show that the proposed framework significantly improves the accuracy of community detection.

Statistical mechanics of letters in words

PubMed Central

Stephens, Greg J.; Bialek, William

2013-01-01

We consider words as a network of interacting letters, and approximate the probability distribution of states taken on by this network. Despite the intuition that the rules of English spelling are highly combinatorial and arbitrary, we find that maximum entropy models consistent with pairwise correlations among letters provide a surprisingly good approximation to the full statistics of words, capturing ~92% of the multi-information in four-letter words and even “discovering” words that were not represented in the data. These maximum entropy models incorporate letter interactions through a set of pairwise potentials and thus define an energy landscape on the space of possible words. Guided by the large letter redundancy we seek a lower-dimensional encoding of the letter distribution and show that distinctions between local minima in the landscape account for ~68% of the four-letter entropy. We suggest that these states provide an effective vocabulary which is matched to the frequency of word use and much smaller than the full lexicon. PMID:20866490

Intransitivity is infrequent and fails to promote annual plant coexistence without pairwise niche differences.

PubMed

Godoy, Oscar; Stouffer, Daniel B; Kraft, Nathan J B; Levine, Jonathan M

2017-05-01

Intransitive competition is often projected to be a widespread mechanism of species coexistence in ecological communities. However, it is unknown how much of the coexistence we observe in nature results from this mechanism when species interactions are also stabilized by pairwise niche differences. We combined field-parameterized models of competition among 18 annual plant species with tools from network theory to quantify the prevalence of intransitive competitive relationships. We then analyzed the predicted outcome of competitive interactions with and without pairwise niche differences. Intransitive competition was found for just 15-19% of the 816 possible triplets, and this mechanism was never sufficient to stabilize the coexistence of the triplet when the pair-wise niche differences between competitors were removed. Of the transitive and intransitive triplets, only four were predicted to coexist and these were more similar in multidimensional trait space defined by 11 functional traits than non-coexisting triplets. Our results argue that intransitive competition may be less frequent than recently posed, and that even when it does operate, pairwise niche differences may be key to possible coexistence. © 2017 by the Ecological Society of America.

MOLSIM: A modular molecular simulation software

PubMed Central

Jurij, Reščič

2015-01-01

The modular software MOLSIM for all‐atom molecular and coarse‐grained simulations is presented with focus on the underlying concepts used. The software possesses four unique features: (1) it is an integrated software for molecular dynamic, Monte Carlo, and Brownian dynamics simulations; (2) simulated objects are constructed in a hierarchical fashion representing atoms, rigid molecules and colloids, flexible chains, hierarchical polymers, and cross‐linked networks; (3) long‐range interactions involving charges, dipoles and/or anisotropic dipole polarizabilities are handled either with the standard Ewald sum, the smooth particle mesh Ewald sum, or the reaction‐field technique; (4) statistical uncertainties are provided for all calculated observables. In addition, MOLSIM supports various statistical ensembles, and several types of simulation cells and boundary conditions are available. Intermolecular interactions comprise tabulated pairwise potentials for speed and uniformity and many‐body interactions involve anisotropic polarizabilities. Intramolecular interactions include bond, angle, and crosslink potentials. A very large set of analyses of static and dynamic properties is provided. The capability of MOLSIM can be extended by user‐providing routines controlling, for example, start conditions, intermolecular potentials, and analyses. An extensive set of case studies in the field of soft matter is presented covering colloids, polymers, and crosslinked networks. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:25994597

Pairwise diversity ranking of polychotomous features for ensemble physiological signal classifiers.

PubMed

Gupta, Lalit; Kota, Srinivas; Molfese, Dennis L; Vaidyanathan, Ravi

2013-06-01

It is well known that fusion classifiers for physiological signal classification with diverse components (classifiers or data sets) outperform those with less diverse components. Determining component diversity, therefore, is of the utmost importance in the design of fusion classifiers that are often employed in clinical diagnostic and numerous other pattern recognition problems. In this article, a new pairwise diversity-based ranking strategy is introduced to select a subset of ensemble components, which when combined will be more diverse than any other component subset of the same size. The strategy is unified in the sense that the components can be classifiers or data sets. Moreover, the classifiers and data sets can be polychotomous. Classifier-fusion and data-fusion systems are formulated based on the diversity-based selection strategy, and the application of the two fusion strategies are demonstrated through the classification of multichannel event-related potentials. It is observed that for both classifier and data fusion, the classification accuracy tends to increase/decrease when the diversity of the component ensemble increases/decreases. For the four sets of 14-channel event-related potentials considered, it is shown that data fusion outperforms classifier fusion. Furthermore, it is demonstrated that the combination of data components that yield the best performance, in a relative sense, can be determined through the diversity-based selection strategy.

Effect of interacting second- and third-order stimulus-dependent correlations on population-coding asymmetries.

PubMed

Montangie, Lisandro; Montani, Fernando

2016-10-01

Spike correlations among neurons are widely encountered in the brain. Although models accounting for pairwise interactions have proved able to capture some of the most important features of population activity at the level of the retina, the evidence shows that pairwise neuronal correlation analysis does not resolve cooperative population dynamics by itself. By means of a series expansion for short time scales of the mutual information conveyed by a population of neurons, the information transmission can be broken down into firing rate and correlational components. In a proposed extension of this framework, we investigate the information components considering both second- and higher-order correlations. We show that the existence of a mixed stimulus-dependent correlation term defines a new scenario for the interplay between pairwise and higher-than-pairwise interactions in noise and signal correlations that would lead either to redundancy or synergy in the information-theoretic sense.

Pairwise Force Smoothed Particle Hydrodynamics model for multiphase flow: Surface tension and contact line dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tartakovsky, Alexandre M.; Panchenko, Alexander

2016-01-01

We present a novel formulation of the Pairwise Force Smoothed Particle Hydrodynamics Model (PF-SPH) and use it to simulate two- and three-phase flows in bounded domains. In the PF-SPH model, the Navier-Stokes equations are discretized with the Smoothed Particle Hydrodynamics (SPH) method and the Young-Laplace boundary condition at the fluid-fluid interface and the Young boundary condition at the fluid-fluid-solid interface are replaced with pairwise forces added into the Navier-Stokes equations. We derive a relationship between the parameters in the pairwise forces and the surface tension and static contact angle. Next, we demonstrate the accuracy of the model under static andmore » dynamic conditions. Finally, to demonstrate the capabilities and robustness of the model we use it to simulate flow of three fluids in a porous material.« less

Improving homology modeling of G-protein coupled receptors through multiple-template derived conserved inter-residue interactions

NASA Astrophysics Data System (ADS)

Chaudhari, Rajan; Heim, Andrew J.; Li, Zhijun

2015-05-01

Evidenced by the three-rounds of G-protein coupled receptors (GPCR) Dock competitions, improving homology modeling methods of helical transmembrane proteins including the GPCRs, based on templates of low sequence identity, remains an eminent challenge. Current approaches addressing this challenge adopt the philosophy of "modeling first, refinement next". In the present work, we developed an alternative modeling approach through the novel application of available multiple templates. First, conserved inter-residue interactions are derived from each additional template through conservation analysis of each template-target pairwise alignment. Then, these interactions are converted into distance restraints and incorporated in the homology modeling process. This approach was applied to modeling of the human β2 adrenergic receptor using the bovin rhodopsin and the human protease-activated receptor 1 as templates and improved model quality was demonstrated compared to the homology model generated by standard single-template and multiple-template methods. This method of "refined restraints first, modeling next", provides a fast and complementary way to the current modeling approaches. It allows rational identification and implementation of additional conserved distance restraints extracted from multiple templates and/or experimental data, and has the potential to be applicable to modeling of all helical transmembrane proteins.

Habitat preferences of a corallivorous reef fish: predation risk versus food quality

NASA Astrophysics Data System (ADS)

Brooker, R. M.; Munday, P. L.; Mcleod, I. M.; Jones, G. P.

2013-09-01

Many animals preferentially select a habitat from a range of those potentially available. However, the consequences of these preferences for distribution and abundance, and the underlying basis of habitat preferences are often unknown. The present study, conducted at Great Keppel Island, Australia, examined how distribution and abundance of an obligate corallivorous filefish, Oxymonacanthus longirostris, relates to coral architecture and diversity. The main drivers of the distribution and abundance of O. longirostris among reefs were coral species richness and availability of branching coral. Feeding territories had a higher percentage of Acropora coral than surrounding habitat. In addition, feeding territories had a higher percentage of the structurally important branching coral, Acropora nobilis, and a primary prey species, Acropora millepora. A series of pair-wise choice experiments in which both structural complexity and coral tissue quality were independently manipulated showed that habitat choice was primarily based on structural complexity and shelter characteristics. In addition, the choice for the preferred coral ( A. nobilis) was stronger in the presence of a piscivorous fish. These results indicate that species-diverse coral habitats, which provide sufficient structural complexity along with nutritionally important prey, are essential for population persistence of this small, corallivorous reef fish.

Effect of Amphiphiles on the Rheology of Triglyceride Networks

NASA Astrophysics Data System (ADS)

Seth, Jyoti

2014-11-01

Networks of aggregated crystallites form the structural backbone of many products from the food, cosmetic and pharmaceutical industries. Such materials are generally formulated by cooling a saturated solution to yield the desired solid fraction. Crystal nucleation and growth followed by aggregation leads to formation of a space percolating fractal-network. It is understood that microstructural hierarchy and particle-particle interactions determine material behavior during processing, storage and use. In this talk, rheology of suspensions of triglycerides (TAG, like tristearin) will be explored. TAGs exhibit a rich assortment of polymorphs and form suspensions that are evidently sensitive to surface modifying additives like surfactants and polymers. Here, a theoretical framework will be presented for suspensions containing TAG crystals interacting via pairwise potentials. The work builds on existing models of fractal aggregates to understand microstructure and its correlation with material rheology. Effect of amphiphilic additives is derived through variation of particle-particle interactions. Theoretical predictions for storage modulus will be compared against experimental observations and data from the literature and micro structural predictions against microscopy. Such a theory may serve as a step towards predicting short and long-term behavior of aggregated suspensions formulated via crystallization.

Matching consumer feeding behaviours and resource traits: a fourth-corner problem in food-web theory.

PubMed

Monteiro, Angelo Barbosa; Faria, Lucas Del Bianco

2018-06-06

For decades, food web theory has proposed phenomenological models for the underlying structure of ecological networks. Generally, these models rely on latent niche variables that match the feeding behaviour of consumers with their resource traits. In this paper, we used a comprehensive database to evaluate different hypotheses on the best dependency structure of trait-matching patterns between consumers and resource traits. We found that consumer feeding behaviours had complex interactions with resource traits; however, few dimensions (i.e. latent variables) could reproduce the trait-matching patterns. We discuss our findings in the light of three food web models designed to reproduce the multidimensionality of food web data; additionally, we discuss how using species traits clarify food webs beyond species pairwise interactions and enable studies to infer ecological generality at larger scales, despite potential taxonomic differences, variations in ecological conditions and differences in species abundance between communities. © 2018 John Wiley & Sons Ltd/CNRS.

Improving pairwise comparison of protein sequences with domain co-occurrence

PubMed Central

Gascuel, Olivier

2018-01-01

Comparing and aligning protein sequences is an essential task in bioinformatics. More specifically, local alignment tools like BLAST are widely used for identifying conserved protein sub-sequences, which likely correspond to protein domains or functional motifs. However, to limit the number of false positives, these tools are used with stringent sequence-similarity thresholds and hence can miss several hits, especially for species that are phylogenetically distant from reference organisms. A solution to this problem is then to integrate additional contextual information to the procedure. Here, we propose to use domain co-occurrence to increase the sensitivity of pairwise sequence comparisons. Domain co-occurrence is a strong feature of proteins, since most protein domains tend to appear with a limited number of other domains on the same protein. We propose a method to take this information into account in a typical BLAST analysis and to construct new domain families on the basis of these results. We used Plasmodium falciparum as a case study to evaluate our method. The experimental findings showed an increase of 14% of the number of significant BLAST hits and an increase of 25% of the proteome area that can be covered with a domain. Our method identified 2240 new domains for which, in most cases, no model of the Pfam database could be linked. Moreover, our study of the quality of the new domains in terms of alignment and physicochemical properties show that they are close to that of standard Pfam domains. Source code of the proposed approach and supplementary data are available at: https://gite.lirmm.fr/menichelli/pairwise-comparison-with-cooccurrence PMID:29293498

Performance analysis of model based iterative reconstruction with dictionary learning in transportation security CT

NASA Astrophysics Data System (ADS)

Haneda, Eri; Luo, Jiajia; Can, Ali; Ramani, Sathish; Fu, Lin; De Man, Bruno

2016-05-01

In this study, we implement and compare model based iterative reconstruction (MBIR) with dictionary learning (DL) over MBIR with pairwise pixel-difference regularization, in the context of transportation security. DL is a technique of sparse signal representation using an over complete dictionary which has provided promising results in image processing applications including denoising,1 as well as medical CT reconstruction.2 It has been previously reported that DL produces promising results in terms of noise reduction and preservation of structural details, especially for low dose and few-view CT acquisitions.2 A distinguishing feature of transportation security CT is that scanned baggage may contain items with a wide range of material densities. While medical CT typically scans soft tissues, blood with and without contrast agents, and bones, luggage typically contains more high density materials (i.e. metals and glass), which can produce severe distortions such as metal streaking artifacts. Important factors of security CT are the emphasis on image quality such as resolution, contrast, noise level, and CT number accuracy for target detection. While MBIR has shown exemplary performance in the trade-off of noise reduction and resolution preservation, we demonstrate that DL may further improve this trade-off. In this study, we used the KSVD-based DL3 combined with the MBIR cost-minimization framework and compared results to Filtered Back Projection (FBP) and MBIR with pairwise pixel-difference regularization. We performed a parameter analysis to show the image quality impact of each parameter. We also investigated few-view CT acquisitions where DL can show an additional advantage relative to pairwise pixel difference regularization.

Template-based protein-protein docking exploiting pairwise interfacial residue restraints.

PubMed

Xue, Li C; Rodrigues, João P G L M; Dobbs, Drena; Honavar, Vasant; Bonvin, Alexandre M J J

2017-05-01

Although many advanced and sophisticated ab initio approaches for modeling protein-protein complexes have been proposed in past decades, template-based modeling (TBM) remains the most accurate and widely used approach, given a reliable template is available. However, there are many different ways to exploit template information in the modeling process. Here, we systematically evaluate and benchmark a TBM method that uses conserved interfacial residue pairs as docking distance restraints [referred to as alpha carbon-alpha carbon (CA-CA)-guided docking]. We compare it with two other template-based protein-protein modeling approaches, including a conserved non-pairwise interfacial residue restrained docking approach [referred to as the ambiguous interaction restraint (AIR)-guided docking] and a simple superposition-based modeling approach. Our results show that, for most cases, the CA-CA-guided docking method outperforms both superposition with refinement and the AIR-guided docking method. We emphasize the superiority of the CA-CA-guided docking on cases with medium to large conformational changes, and interactions mediated through loops, tails or disordered regions. Our results also underscore the importance of a proper refinement of superimposition models to reduce steric clashes. In summary, we provide a benchmarked TBM protocol that uses conserved pairwise interface distance as restraints in generating realistic 3D protein-protein interaction models, when reliable templates are available. The described CA-CA-guided docking protocol is based on the HADDOCK platform, which allows users to incorporate additional prior knowledge of the target system to further improve the quality of the resulting models. © The Author 2016. Published by Oxford University Press.

Quantifying Variability and Correlation in Biomarker and Mineralogical Measurements: Lessons from Five Astrobiological Mars Analogue Expeditions in Iceland

NASA Astrophysics Data System (ADS)

Gentry, D.; Amador, E. S.; Cable, M. L.; Cantrell, T.; Chaudry, N.; Duca, Z. A.; Jacobsen, M. B.; Kirby, J.; McCaig, H. C.; Murukesan, G.; Rader, E.; Cullen, T.; Rennie, V.; Schwieterman, E. W.; Stevens, A. H.; Sutton, S. A.; Tan, G.; Yin, C.; Cullen, D.; Geppert, W.; Stockton, A. M.

2017-12-01

Studies in planetary analogue sites correlating remote imagery, mineralogy, and biomarker assay results help predict biomarker distribution and preservation. The FELDSPAR team has conducted five expeditions (2012-2017) to Icelandic Mars analogue sites with an increasingly refined battery of physicochemical measurements and biomarker assays. Two additional expeditions are planned; here we report intermediate results.The biomarker assays performed represent a diversity of potential biomarker types: ATP, cell counts, qPCR with domain-level primers, and DNA content. Mineralogical, chemical, and physical measurements and observations include temperature, pH, moisture content, and Raman, near-IR reflectance, and X-ray fluorescence spectra. Sites are geologically recent basaltic lava flows (Fimmvörðuháls, Eldfell, Holuhraun) and barren basaltic sand plains (Mælifellssandur, Dyngjusandur). All samples were 'homogeneous' at the 1 m to 1 km scale in apparent color, morphology, and grain size.[1]Sample locations were arranged in hierarchically nested grids at 10 cm, 1 m, 10 m, 100 m, and >1 km scales. Several measures of spatial distribution and variability were derived: unbiased sample variance, F- and pairwise t-tests with Bonferroni correction, and the non-parametric H- and u-tests. All assay results, including preliminary mineralogical information in the form of notable spectral bands, were then tested for correlation using the non-parametric Spearman's rank test.[2] For Fimmvörðuháls, four years of data were also examined for temporal trends.Biomarker quantification (other than cell count) was generally well correlated, although all assays showed notable variability even at the smallest examined spatial scale. Pairwise comparisons proved to be the most intuitive measure of variability; non-parametric characterization indicated trends at the >100 m scale, but required more replicates than were feasible at smaller scales. Future work will integrate additional mineralogical measurements and more specialized modeling. [1] Amador, E. S. et al. (2015) Planet. Space Sci., 106 1-10. [2] Gentry, D. M. et al. (2017) Astrobio., in press.

Online Pairwise Learning Algorithms.

PubMed

Ying, Yiming; Zhou, Ding-Xuan

2016-04-01

Pairwise learning usually refers to a learning task that involves a loss function depending on pairs of examples, among which the most notable ones are bipartite ranking, metric learning, and AUC maximization. In this letter we study an online algorithm for pairwise learning with a least-square loss function in an unconstrained setting of a reproducing kernel Hilbert space (RKHS) that we refer to as the Online Pairwise lEaRning Algorithm (OPERA). In contrast to existing works (Kar, Sriperumbudur, Jain, & Karnick, 2013 ; Wang, Khardon, Pechyony, & Jones, 2012 ), which require that the iterates are restricted to a bounded domain or the loss function is strongly convex, OPERA is associated with a non-strongly convex objective function and learns the target function in an unconstrained RKHS. Specifically, we establish a general theorem that guarantees the almost sure convergence for the last iterate of OPERA without any assumptions on the underlying distribution. Explicit convergence rates are derived under the condition of polynomially decaying step sizes. We also establish an interesting property for a family of widely used kernels in the setting of pairwise learning and illustrate the convergence results using such kernels. Our methodology mainly depends on the characterization of RKHSs using its associated integral operators and probability inequalities for random variables with values in a Hilbert space.

High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium

NASA Astrophysics Data System (ADS)

Schran, Christoph; Uhl, Felix; Behler, Jörg; Marx, Dominik

2018-03-01

The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but strongly anisotropic nature of the interactions. We show that this challenge can be met by using a combination of an effective pair potential for the He-He interactions and a flexible high-dimensional neural network potential (NNP) for describing the complex interaction between helium and the solute in a pairwise additive manner. This approach yields an excellent agreement with a mean absolute deviation as small as 0.04 kJ mol-1 for the interaction energy between helium and both hydronium and Zundel cations compared with coupled cluster reference calculations with an energetically converged basis set. The construction and improvement of the potential can be performed in a highly automated way, which opens the door for applications to a variety of reactive molecules to study the effect of solvation on the solute as well as the solute-induced structuring of the solvent. Furthermore, we show that this NNP approach yields very convincing agreement with the coupled cluster reference for properties like many-body spatial and radial distribution functions. This holds for the microsolvation of the protonated water monomer and dimer by a few helium atoms up to their solvation in bulk helium as obtained from path integral simulations at about 1 K.

High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium.

PubMed

Schran, Christoph; Uhl, Felix; Behler, Jörg; Marx, Dominik

2018-03-14

The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but strongly anisotropic nature of the interactions. We show that this challenge can be met by using a combination of an effective pair potential for the He-He interactions and a flexible high-dimensional neural network potential (NNP) for describing the complex interaction between helium and the solute in a pairwise additive manner. This approach yields an excellent agreement with a mean absolute deviation as small as 0.04 kJ mol -1 for the interaction energy between helium and both hydronium and Zundel cations compared with coupled cluster reference calculations with an energetically converged basis set. The construction and improvement of the potential can be performed in a highly automated way, which opens the door for applications to a variety of reactive molecules to study the effect of solvation on the solute as well as the solute-induced structuring of the solvent. Furthermore, we show that this NNP approach yields very convincing agreement with the coupled cluster reference for properties like many-body spatial and radial distribution functions. This holds for the microsolvation of the protonated water monomer and dimer by a few helium atoms up to their solvation in bulk helium as obtained from path integral simulations at about 1 K.

Validation of Potential Models for Li2O in Classical Molecular Dynamics Simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oda, Takuji; Oya, Yasuhisa; Tanaka, Satoru

2007-08-01

Four Buckingham-type pairwise potential models for Li2O were assessed by molecular static and dynamics simulations. In the static simulation, all models afforded acceptable agreement with experimental values and ab initio calculation results for the crystalline properties. Moreover, the superionic phase transition was realized in the dynamics simulation. However, the Li diffusivity and the lattice expansion were not adequately reproduced at the same time by any model. When using these models in future radiation simulation, these features should be taken into account, in order to reduce the model dependency of the results.

Gene ontology analysis of pairwise genetic associations in two genome-wide studies of sporadic ALS.

PubMed

Kim, Nora Chung; Andrews, Peter C; Asselbergs, Folkert W; Frost, H Robert; Williams, Scott M; Harris, Brent T; Read, Cynthia; Askland, Kathleen D; Moore, Jason H

2012-07-28

It is increasingly clear that common human diseases have a complex genetic architecture characterized by both additive and nonadditive genetic effects. The goal of the present study was to determine whether patterns of both additive and nonadditive genetic associations aggregate in specific functional groups as defined by the Gene Ontology (GO). We first estimated all pairwise additive and nonadditive genetic effects using the multifactor dimensionality reduction (MDR) method that makes few assumptions about the underlying genetic model. Statistical significance was evaluated using permutation testing in two genome-wide association studies of ALS. The detection data consisted of 276 subjects with ALS and 271 healthy controls while the replication data consisted of 221 subjects with ALS and 211 healthy controls. Both studies included genotypes from approximately 550,000 single-nucleotide polymorphisms (SNPs). Each SNP was mapped to a gene if it was within 500 kb of the start or end. Each SNP was assigned a p-value based on its strongest joint effect with the other SNPs. We then used the Exploratory Visual Analysis (EVA) method and software to assign a p-value to each gene based on the overabundance of significant SNPs at the α = 0.05 level in the gene. We also used EVA to assign p-values to each GO group based on the overabundance of significant genes at the α = 0.05 level. A GO category was determined to replicate if that category was significant at the α = 0.05 level in both studies. We found two GO categories that replicated in both studies. The first, 'Regulation of Cellular Component Organization and Biogenesis', a GO Biological Process, had p-values of 0.010 and 0.014 in the detection and replication studies, respectively. The second, 'Actin Cytoskeleton', a GO Cellular Component, had p-values of 0.040 and 0.046 in the detection and replication studies, respectively. Pathway analysis of pairwise genetic associations in two GWAS of sporadic ALS revealed a set of genes involved in cellular component organization and actin cytoskeleton, more specifically, that were not reported by prior GWAS. However, prior biological studies have implicated actin cytoskeleton in ALS and other motor neuron diseases. This study supports the idea that pathway-level analysis of GWAS data may discover important associations not revealed using conventional one-SNP-at-a-time approaches.

Reactive Force Fields via Explicit Valency

NASA Astrophysics Data System (ADS)

Kale, Seyit

Computational simulations are invaluable in elucidating the dynamics of biological macromolecules. Unfortunately, reactions present a fundamental challenge. Calculations based on quantum mechanics can predict bond formation and rupture; however they suffer from severe length- and time-limitations. At the other extreme, classical approaches provide orders of magnitude faster simulations; however they regard chemical bonds as immutable entities. A few exceptions exist, but these are not always trivial to adopt for routine use. We bridge this gap by providing a novel, pseudo-classical approach, based on explicit valency. We unpack molecules into valence electron pairs and atomic cores. Particles bear ionic charges and interact via pairwise-only potentials. The potentials are informed of quantum effects in the short-range and obey dissociation limits in the long-range. They are trained against a small set of isolated species, including geometries and thermodynamics of small hydrides and of dimers formed by them. The resulting force field captures the essentials of reactivity, polarizability and flexibility in a simple, seamless setting. We call this model LEWIS, after the chemical theory that inspired the use of valence pairs. Following the introduction in Chapter 1, we initially focus on the properties of water. Chapter 2 considers gas phase clusters. To transition to the liquid phase, Chapter 3 describes a novel pairwise long-range compensation that performs comparably to infinite lattice summations. The approach is suited to ionic solutions in general. In Chapters 4 and 5, LEWIS is shown to correctly predict the dipolar and quadrupolar response in bulk liquid, and can accommodate proton transfers in both acid and base. Efficiency permits the study of proton defects at dilutions not accessible to experiment or quantum mechanics. Chapter 6 discusses explicit valency approaches in other hydrides, forming the basis of a reactive organic force field. Examples of simple proton transfer and more complex reactions are discussed. Chapter 7 provides a framework for variable electron spread. This addition resolves some of the inherent limitations of the former model which implicitly assumed that electron spread was not affected by the environment. A brief summary is provided in Chapter 8.

An empirical potential for simulating vacancy clusters in tungsten.

PubMed

Mason, D R; Nguyen-Manh, D; Becquart, C S

2017-12-20

We present an empirical interatomic potential for tungsten, particularly well suited for simulations of vacancy-type defects. We compare energies and structures of vacancy clusters generated with the empirical potential with an extensive new database of values computed using density functional theory, and show that the new potential predicts low-energy defect structures and formation energies with high accuracy. A significant difference to other popular embedded-atom empirical potentials for tungsten is the correct prediction of surface energies. Interstitial properties and short-range pairwise behaviour remain similar to the Ackford-Thetford potential on which it is based, making this potential well-suited to simulations of microstructural evolution following irradiation damage cascades. Using atomistic kinetic Monte Carlo simulations, we predict vacancy cluster dissociation in the range 1100-1300 K, the temperature range generally associated with stage IV recovery.

Detecting epistasis with the marginal epistasis test in genetic mapping studies of quantitative traits

PubMed Central

Zeng, Ping; Mukherjee, Sayan; Zhou, Xiang

2017-01-01

Epistasis, commonly defined as the interaction between multiple genes, is an important genetic component underlying phenotypic variation. Many statistical methods have been developed to model and identify epistatic interactions between genetic variants. However, because of the large combinatorial search space of interactions, most epistasis mapping methods face enormous computational challenges and often suffer from low statistical power due to multiple test correction. Here, we present a novel, alternative strategy for mapping epistasis: instead of directly identifying individual pairwise or higher-order interactions, we focus on mapping variants that have non-zero marginal epistatic effects—the combined pairwise interaction effects between a given variant and all other variants. By testing marginal epistatic effects, we can identify candidate variants that are involved in epistasis without the need to identify the exact partners with which the variants interact, thus potentially alleviating much of the statistical and computational burden associated with standard epistatic mapping procedures. Our method is based on a variance component model, and relies on a recently developed variance component estimation method for efficient parameter inference and p-value computation. We refer to our method as the “MArginal ePIstasis Test”, or MAPIT. With simulations, we show how MAPIT can be used to estimate and test marginal epistatic effects, produce calibrated test statistics under the null, and facilitate the detection of pairwise epistatic interactions. We further illustrate the benefits of MAPIT in a QTL mapping study by analyzing the gene expression data of over 400 individuals from the GEUVADIS consortium. PMID:28746338

Metabolomics and Prostate Cancer

DTIC Science & Technology

2013-05-01

features indicated in pairwise analysis molecular identification revealed Caprolactam, L- Phosphatidic acid , and Peptide (Tyr-Lys-Thr) as possibly...10-8 Unknown – Caprolactam 4 – 1 595.4_153 – 443.3_275 4.2 x 10-8 Unknown – Unknown 4 – 4 597.4_306 - 595.4_153 7.1 x 10-8 L- Phosphatidic acid ...three of the seven additional features implicated including caprolactam, L- Phosphatidic acid and the peptide Tyr-Lys-Thr. Each of these molecules was

Maximally informative pairwise interactions in networks

PubMed Central

Fitzgerald, Jeffrey D.; Sharpee, Tatyana O.

2010-01-01

Several types of biological networks have recently been shown to be accurately described by a maximum entropy model with pairwise interactions, also known as the Ising model. Here we present an approach for finding the optimal mappings between input signals and network states that allow the network to convey the maximal information about input signals drawn from a given distribution. This mapping also produces a set of linear equations for calculating the optimal Ising-model coupling constants, as well as geometric properties that indicate the applicability of the pairwise Ising model. We show that the optimal pairwise interactions are on average zero for Gaussian and uniformly distributed inputs, whereas they are nonzero for inputs approximating those in natural environments. These nonzero network interactions are predicted to increase in strength as the noise in the response functions of each network node increases. This approach also suggests ways for how interactions with unmeasured parts of the network can be inferred from the parameters of response functions for the measured network nodes. PMID:19905153

Theoretical investigations of open-shell systems: 1. Spectral simulation of the 2s(2)p(2) (2)D <- 2s(2)2p (2)P(o) valence transition in the boron diargon cluster, and 2. Quantum Monte Carlo calculations of boron in solid molecular hydrogen

NASA Astrophysics Data System (ADS)

Krumrine, Jennifer Rebecca

This dissertation is concerned in part with the construction of accurate pairwise potentials, based on reliable ab initio potential energy surfaces (PES's), which are fully anisotropic in the sense that multiple PES's are accessible to systems with orientational electronic properties. We have carried out several investigations of B (2s 22p 2Po) with spherical ligands: (1)an investigation of the electronic spectrum of the BAr2 complex and (2)two related studies of the equilibrium properties and spectral simulation of B embedded in solid pH 2. Our investigations suggest that it cannot be assumed that nuclear motion in an open-shell system occurs on a single PES. The 2s2p2 2 D <-- 2s22p 2Po valence transition in the BAr 2 cluster is investigated. The electronic transition within BAr 2 is modeled theoretically; the excited potential energy surfaces of the five-fold degenerate B(2s2p2 2D) state within the ternary complex are computed using a pairwise-additive model. A collaborative path integral molecular dynamics investigation of the equilibrium properties of boron trapped in solid para-hydrogen (pH2) and a path integral Monte Carlo spectral simulation. Using fully anisotropic pair potentials, coupling of the electronic and nuclear degrees of freedom is observed, and is found to be an essential feature in understanding the behavior and determining the energy of the impure solid, especially in highly anisotropic matrices. We employ the variational Monte Carlo method to further study the behavior of ground state B embedded in solid pH2. When a boron atom exists in a substitutional site in a lattice, the anisotropic distortion of the local lattice plays a minimal role in the energetics. However, when a nearest neighbor vacancy is present along with the boron impurity, two phenomena are found to influence the behavior of the impure quantum solid: (1)orientation of the 2p orbital to minimize the energy of the impurity and (2)distortion of the local lattice structure to promote an energetically favorable nuclear configuration. This research was supported by the Joint Program for Atomic, Molecular and Optical Science sponsored by the University of Maryland at College Park and the National Insititute of Standards and Technology, and by the U.S. Air Force Office of Scientific Research. (Abstract shortened by UMI.)

Bilinearity in Spatiotemporal Integration of Synaptic Inputs

PubMed Central

Li, Songting; Liu, Nan; Zhang, Xiao-hui; Zhou, Douglas; Cai, David

2014-01-01

Neurons process information via integration of synaptic inputs from dendrites. Many experimental results demonstrate dendritic integration could be highly nonlinear, yet few theoretical analyses have been performed to obtain a precise quantitative characterization analytically. Based on asymptotic analysis of a two-compartment passive cable model, given a pair of time-dependent synaptic conductance inputs, we derive a bilinear spatiotemporal dendritic integration rule. The summed somatic potential can be well approximated by the linear summation of the two postsynaptic potentials elicited separately, plus a third additional bilinear term proportional to their product with a proportionality coefficient . The rule is valid for a pair of synaptic inputs of all types, including excitation-inhibition, excitation-excitation, and inhibition-inhibition. In addition, the rule is valid during the whole dendritic integration process for a pair of synaptic inputs with arbitrary input time differences and input locations. The coefficient is demonstrated to be nearly independent of the input strengths but is dependent on input times and input locations. This rule is then verified through simulation of a realistic pyramidal neuron model and in electrophysiological experiments of rat hippocampal CA1 neurons. The rule is further generalized to describe the spatiotemporal dendritic integration of multiple excitatory and inhibitory synaptic inputs. The integration of multiple inputs can be decomposed into the sum of all possible pairwise integration, where each paired integration obeys the bilinear rule. This decomposition leads to a graph representation of dendritic integration, which can be viewed as functionally sparse. PMID:25521832

Blazing Signature Filter: a library for fast pairwise similarity comparisons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Joon-Yong; Fujimoto, Grant M.; Wilson, Ryan

Identifying similarities between datasets is a fundamental task in data mining and has become an integral part of modern scientific investigation. Whether the task is to identify co-expressed genes in large-scale expression surveys or to predict combinations of gene knockouts which would elicit a similar phenotype, the underlying computational task is often a multi-dimensional similarity test. As datasets continue to grow, improvements to the efficiency, sensitivity or specificity of such computation will have broad impacts as it allows scientists to more completely explore the wealth of scientific data. A significant practical drawback of large-scale data mining is the vast majoritymore » of pairwise comparisons are unlikely to be relevant, meaning that they do not share a signature of interest. It is therefore essential to efficiently identify these unproductive comparisons as rapidly as possible and exclude them from more time-intensive similarity calculations. The Blazing Signature Filter (BSF) is a highly efficient pairwise similarity algorithm which enables extensive data mining within a reasonable amount of time. The algorithm transforms datasets into binary metrics, allowing it to utilize the computationally efficient bit operators and provide a coarse measure of similarity. As a result, the BSF can scale to high dimensionality and rapidly filter unproductive pairwise comparison. Two bioinformatics applications of the tool are presented to demonstrate the ability to scale to billions of pairwise comparisons and the usefulness of this approach.« less

Pairwise Maximum Entropy Models for Studying Large Biological Systems: When They Can Work and When They Can't

PubMed Central

Roudi, Yasser; Nirenberg, Sheila; Latham, Peter E.

2009-01-01

One of the most critical problems we face in the study of biological systems is building accurate statistical descriptions of them. This problem has been particularly challenging because biological systems typically contain large numbers of interacting elements, which precludes the use of standard brute force approaches. Recently, though, several groups have reported that there may be an alternate strategy. The reports show that reliable statistical models can be built without knowledge of all the interactions in a system; instead, pairwise interactions can suffice. These findings, however, are based on the analysis of small subsystems. Here, we ask whether the observations will generalize to systems of realistic size, that is, whether pairwise models will provide reliable descriptions of true biological systems. Our results show that, in most cases, they will not. The reason is that there is a crossover in the predictive power of pairwise models: If the size of the subsystem is below the crossover point, then the results have no predictive power for large systems. If the size is above the crossover point, then the results may have predictive power. This work thus provides a general framework for determining the extent to which pairwise models can be used to predict the behavior of large biological systems. Applied to neural data, the size of most systems studied so far is below the crossover point. PMID:19424487

Potentials of mean force for biomolecular simulations: Theory and test on alanine dipeptide

NASA Astrophysics Data System (ADS)

Pellegrini, Matteo; Grønbech-Jensen, Niels; Doniach, Sebastian

1996-06-01

We describe a technique for generating potentials of mean force (PMF) between solutes in an aqueous solution. We first generate solute-solvent correlation functions (CF) using Monte Carlo (MC) simulations in which we place a single atom solute in a periodic boundary box containing a few hundred water molecules. We then make use of the Kirkwood superposition approximation, where the 3-body correlation function is approximated as the product of 2-body CFs, to describe the mean water density around two solutes. Computing the force generated on the solutes by this average water density allows us to compute potentials of mean force between the two solutes. For charged solutes an additional approximation involving dielectric screening is made, by setting the dielectric constant of water to ɛ=80. These potentials account, in an approximate manner, for the average effect of water on the atoms. Following the work of Pettitt and Karplus [Chem. Phys. Lett. 121, 194 (1985)], we approximate the n-body potential of mean force as a sum of the pairwise potentials of mean force. This allows us to run simulations of biomolecules without introducing explicit water, hence gaining several orders of magnitude in efficiency with respect to standard molecular dynamics techniques. We demonstrate the validity of this technique by first comparing the PMFs for methane-methane and sodium-chloride generated with this procedure, with those calculated with a standard Monte Carlo simulation with explicit water. We then compare the results of the free energy profiles between the equilibria of alanine dipeptide generated by the two methods.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kelbe, David; Oak Ridge National Lab.; van Aardt, Jan

Terrestrial laser scanning has demonstrated increasing potential for rapid comprehensive measurement of forest structure, especially when multiple scans are spatially registered in order to reduce the limitations of occlusion. Although marker-based registration techniques (based on retro-reflective spherical targets) are commonly used in practice, a blind marker-free approach is preferable, insofar as it supports rapid operational data acquisition. To support these efforts, we extend the pairwise registration approach of our earlier work, and develop a graph-theoretical framework to perform blind marker-free global registration of multiple point cloud data sets. Pairwise pose estimates are weighted based on their estimated error, in ordermore » to overcome pose conflict while exploiting redundant information and improving precision. The proposed approach was tested for eight diverse New England forest sites, with 25 scans collected at each site. Quantitative assessment was provided via a novel embedded confidence metric, with a mean estimated root-mean-square error of 7.2 cm and 89% of scans connected to the reference node. Lastly, this paper assesses the validity of the embedded multiview registration confidence metric and evaluates the performance of the proposed registration algorithm.« less

Design, Implementation and Deployment of PAIRwise

ERIC Educational Resources Information Center

Knight, Allan; Almeroth, Kevin; Bimber, Bruce

2008-01-01

Increased access to the Internet has dramatically increased the sources from which students can deliberately or accidentally copy information. This article discusses our motivation to design, implement, and deploy an Internet based plagiarism detection system, called PAIRwise, to address this growing problem. We give details as to how we detect…

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

PubMed

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

2014-09-16

Conspectus Chemists routinely work with complex molecular systems: solutions, biochemical molecules, and amorphous and composite materials provide some typical examples. The questions one often asks are what are the driving forces for a chemical phenomenon? How reasonable are our views of chemical systems in terms of subunits, such as functional groups and individual molecules? How can one quantify the difference in physicochemical properties of functional units found in a different chemical environment? Are various effects on functional units in molecular systems additive? Can they be represented by pairwise potentials? Are there effects that cannot be represented in a simple picture of pairwise interactions? How can we obtain quantitative values for these effects? Many of these questions can be formulated in the language of many-body effects. They quantify the properties of subunits (fragments), referred to as one-body properties, pairwise interactions (two-body properties), couplings of two-body interactions described by three-body properties, and so on. By introducing the notion of fragments in the framework of quantum chemistry, one obtains two immense benefits: (a) chemists can finally relate to quantum chemistry, which now speaks their language, by discussing chemically interesting subunits and their interactions and (b) calculations become much faster due to a reduced computational scaling. For instance, the somewhat academic sounding question of the importance of three-body effects in water clusters is actually another way of asking how two hydrogen bonds affect each other, when they involve three water molecules. One aspect of this is the many-body charge transfer (CT), because the charge transfers in the two hydrogen bonds are coupled to each other (not independent). In this work, we provide a generalized view on the use of many-body expansions in fragment-based methods, focusing on the general aspects of the property expansion and a contraction of a many-body expansion in a formally two-body series, as exemplified in the development of the fragment molecular orbital (FMO) method. Fragment-based methods have been very successful in delivering the properties of fragments, as well as the fragment interactions, providing insights into complex chemical processes in large molecular systems. We briefly review geometry optimizations performed with fragment-based methods and present an efficient geometry optimization method based on the combination of FMO with molecular mechanics (MM), applied to the complex of a subunit of protein kinase 2 (CK2) with a ligand. FMO results are discussed in comparison with experimental and MM-optimized structures.

Parasail: SIMD C library for global, semi-global, and local pairwise sequence alignments.

PubMed

Daily, Jeff

2016-02-10

Sequence alignment algorithms are a key component of many bioinformatics applications. Though various fast Smith-Waterman local sequence alignment implementations have been developed for x86 CPUs, most are embedded into larger database search tools. In addition, fast implementations of Needleman-Wunsch global sequence alignment and its semi-global variants are not as widespread. This article presents the first software library for local, global, and semi-global pairwise intra-sequence alignments and improves the performance of previous intra-sequence implementations. A faster intra-sequence local pairwise alignment implementation is described and benchmarked, including new global and semi-global variants. Using a 375 residue query sequence a speed of 136 billion cell updates per second (GCUPS) was achieved on a dual Intel Xeon E5-2670 24-core processor system, the highest reported for an implementation based on Farrar's 'striped' approach. Rognes's SWIPE optimal database search application is still generally the fastest available at 1.2 to at best 2.4 times faster than Parasail for sequences shorter than 500 amino acids. However, Parasail was faster for longer sequences. For global alignments, Parasail's prefix scan implementation is generally the fastest, faster even than Farrar's 'striped' approach, however the opal library is faster for single-threaded applications. The software library is designed for 64 bit Linux, OS X, or Windows on processors with SSE2, SSE41, or AVX2. Source code is available from https://github.com/jeffdaily/parasail under the Battelle BSD-style license. Applications that require optimal alignment scores could benefit from the improved performance. For the first time, SIMD global, semi-global, and local alignments are available in a stand-alone C library.

Comparing methods for modelling spreading cell fronts.

PubMed

Markham, Deborah C; Simpson, Matthew J; Maini, Philip K; Gaffney, Eamonn A; Baker, Ruth E

2014-07-21

Spreading cell fronts play an essential role in many physiological processes. Classically, models of this process are based on the Fisher-Kolmogorov equation; however, such continuum representations are not always suitable as they do not explicitly represent behaviour at the level of individual cells. Additionally, many models examine only the large time asymptotic behaviour, where a travelling wave front with a constant speed has been established. Many experiments, such as a scratch assay, never display this asymptotic behaviour, and in these cases the transient behaviour must be taken into account. We examine the transient and the asymptotic behaviour of moving cell fronts using techniques that go beyond the continuum approximation via a volume-excluding birth-migration process on a regular one-dimensional lattice. We approximate the averaged discrete results using three methods: (i) mean-field, (ii) pair-wise, and (iii) one-hole approximations. We discuss the performance of these methods, in comparison to the averaged discrete results, for a range of parameter space, examining both the transient and asymptotic behaviours. The one-hole approximation, based on techniques from statistical physics, is not capable of predicting transient behaviour but provides excellent agreement with the asymptotic behaviour of the averaged discrete results, provided that cells are proliferating fast enough relative to their rate of migration. The mean-field and pair-wise approximations give indistinguishable asymptotic results, which agree with the averaged discrete results when cells are migrating much more rapidly than they are proliferating. The pair-wise approximation performs better in the transient region than does the mean-field, despite having the same asymptotic behaviour. Our results show that each approximation only works in specific situations, thus we must be careful to use a suitable approximation for a given system, otherwise inaccurate predictions could be made. Copyright © 2014 Elsevier Ltd. All rights reserved.

A Human Platelet Calcium Calculator Trained by Pairwise Agonist Scanning

PubMed Central

Lee, Mei Yan; Diamond, Scott L.

2015-01-01

Since platelet intracellular calcium mobilization [Ca(t)]i controls granule release, cyclooxygenase-1 and integrin activation, and phosphatidylserine exposure, blood clotting simulations require prediction of platelet [Ca(t)]i in response to combinatorial agonists. Pairwise Agonist Scanning (PAS) deployed all single and pairwise combinations of six agonists (ADP, convulxin, thrombin, U46619, iloprost and GSNO used at 0.1, 1, and 10xEC50; 154 conditions including a null condition) to stimulate platelet P2Y1/P2Y12 GPVI, PAR1/PAR4, TP, IP receptors, and guanylate cyclase, respectively, in Factor Xa-inhibited (250 nM apixaban), diluted platelet rich plasma that had been loaded with the calcium dye Fluo-4 NW. PAS of 10 healthy donors provided [Ca(t)]i data for training 10 neural networks (NN, 2-layer/12-nodes) per donor. Trinary stimulations were then conducted at all 0.1x and 1xEC50 doses (160 conditions) as was a sampling of 45 higher ordered combinations (four to six agonists). The NN-ensemble average was a calcium calculator that accurately predicted [Ca (t)]i beyond the single and binary training set for trinary stimulations (R = 0.924). The 160 trinary synergy scores, a normalized metric of signaling crosstalk, were also well predicted (R = 0.850) as were the calcium dynamics (R = 0.871) and high-dimensional synergy scores (R = 0.695) for the 45 higher ordered conditions. The calculator even predicted sequential addition experiments (n = 54 conditions, R = 0.921). NN-ensemble is a fast calcium calculator, ideal for multiscale clotting simulations that include spatiotemporal concentrations of ADP, collagen, thrombin, thromboxane, prostacyclin, and nitric oxide. PMID:25723389

Generation of Synthetic Spike Trains with Defined Pairwise Correlations

PubMed Central

Niebur, Ernst

2008-01-01

Recent technological advances as well as progress in theoretical understanding of neural systems have created a need for synthetic spike trains with controlled mean rate and pairwise cross-correlation. This report introduces and analyzes a novel algorithm for the generation of discretized spike trains with arbitrary mean rates and controlled cross correlation. Pairs of spike trains with any pairwise correlation can be generated, and higher-order correlations are compatible with common synaptic input. Relations between allowable mean rates and correlations within a population are discussed. The algorithm is highly efficient, its complexity increasing linearly with the number of spike trains generated and therefore inversely with the number of cross-correlated pairs. PMID:17521277

Multi-criteria analysis of potential recovery facilities in a reverse supply chain

NASA Astrophysics Data System (ADS)

Nukala, Satish; Gupta, Surendra M.

2005-11-01

Analytic Hierarchy Process (AHP) has been employed by researchers for solving multi-criteria analysis problems. However, AHP is often criticized for its unbalanced scale of judgments and failure to precisely handle the inherent uncertainty and vagueness in carrying out the pair-wise comparisons. With an objective to address these drawbacks, in this paper, we employ a fuzzy approach in selecting potential recovery facilities in the strategic planning of a reverse supply chain network that addresses the decision maker's level of confidence in the fuzzy assessments and his/her attitude towards risk. A numerical example is considered to illustrate the methodology.

Adsorption interaction in the molecular hydrogen-aluminophosphate AlPO-5 zeolite system

NASA Astrophysics Data System (ADS)

Grenev, I. V.; Gavrilov, V. Yu.

2015-03-01

The adsorption interaction between molecular hydrogen and atoms forming the lattice of AlPO-5 zeolite is studied. The potential of intramolecular interaction is calculated by summing the potentials of individual pairwise H2-O(Al, P) interactions in a fragment of the zeolite structure with a volume of ˜32 nm3. Isopotential surfaces are constructed that allow determination of the shape of zeolite microchannels and the places of the preferential localization of sorbate molecules in the porous space. The calculated and experimental values of the Henry constant of H2 adsorption on AlPO-5 at 77 K are compared.

NP-hardness of the cluster minimization problem revisited

NASA Astrophysics Data System (ADS)

Adib, Artur B.

2005-10-01

The computational complexity of the 'cluster minimization problem' is revisited (Wille and Vennik 1985 J. Phys. A: Math. Gen. 18 L419). It is argued that the original NP-hardness proof does not apply to pairwise potentials of physical interest, such as those that depend on the geometric distance between the particles. A geometric analogue of the original problem is formulated, and a new proof for such potentials is provided by polynomial time transformation from the independent set problem for unit disk graphs. Limitations of this formulation are pointed out, and new subproblems that bear more direct consequences to the numerical study of clusters are suggested.

Population activity statistics dissect subthreshold and spiking variability in V1.

PubMed

Bányai, Mihály; Koman, Zsombor; Orbán, Gergő

2017-07-01

Response variability, as measured by fluctuating responses upon repeated performance of trials, is a major component of neural responses, and its characterization is key to interpret high dimensional population recordings. Response variability and covariability display predictable changes upon changes in stimulus and cognitive or behavioral state, providing an opportunity to test the predictive power of models of neural variability. Still, there is little agreement on which model to use as a building block for population-level analyses, and models of variability are often treated as a subject of choice. We investigate two competing models, the doubly stochastic Poisson (DSP) model assuming stochasticity at spike generation, and the rectified Gaussian (RG) model tracing variability back to membrane potential variance, to analyze stimulus-dependent modulation of both single-neuron and pairwise response statistics. Using a pair of model neurons, we demonstrate that the two models predict similar single-cell statistics. However, DSP and RG models have contradicting predictions on the joint statistics of spiking responses. To test the models against data, we build a population model to simulate stimulus change-related modulations in pairwise response statistics. We use single-unit data from the primary visual cortex (V1) of monkeys to show that while model predictions for variance are qualitatively similar to experimental data, only the RG model's predictions are compatible with joint statistics. These results suggest that models using Poisson-like variability might fail to capture important properties of response statistics. We argue that membrane potential-level modeling of stochasticity provides an efficient strategy to model correlations. NEW & NOTEWORTHY Neural variability and covariability are puzzling aspects of cortical computations. For efficient decoding and prediction, models of information encoding in neural populations hinge on an appropriate model of variability. Our work shows that stimulus-dependent changes in pairwise but not in single-cell statistics can differentiate between two widely used models of neuronal variability. Contrasting model predictions with neuronal data provides hints on the noise sources in spiking and provides constraints on statistical models of population activity. Copyright © 2017 the American Physiological Society.

Hierarchical semi-numeric method for pairwise fuzzy group decision making.

PubMed

Marimin, M; Umano, M; Hatono, I; Tamura, H

2002-01-01

Gradual improvements to a single-level semi-numeric method, i.e., linguistic labels preference representation by fuzzy sets computation for pairwise fuzzy group decision making are summarized. The method is extended to solve multiple criteria hierarchical structure pairwise fuzzy group decision-making problems. The problems are hierarchically structured into focus, criteria, and alternatives. Decision makers express their evaluations of criteria and alternatives based on each criterion by using linguistic labels. The labels are converted into and processed in triangular fuzzy numbers (TFNs). Evaluations of criteria yield relative criteria weights. Evaluations of the alternatives, based on each criterion, yield a degree of preference for each alternative or a degree of satisfaction for each preference value. By using a neat ordered weighted average (OWA) or a fuzzy weighted average operator, solutions obtained based on each criterion are aggregated into final solutions. The hierarchical semi-numeric method is suitable for solving a larger and more complex pairwise fuzzy group decision-making problem. The proposed method has been verified and applied to solve some real cases and is compared to Saaty's (1996) analytic hierarchy process (AHP) method.

A new method of content based medical image retrieval and its applications to CT imaging sign retrieval.

PubMed

Ma, Ling; Liu, Xiabi; Gao, Yan; Zhao, Yanfeng; Zhao, Xinming; Zhou, Chunwu

2017-02-01

This paper proposes a new method of content based medical image retrieval through considering fused, context-sensitive similarity. Firstly, we fuse the semantic and visual similarities between the query image and each image in the database as their pairwise similarities. Then, we construct a weighted graph whose nodes represent the images and edges measure their pairwise similarities. By using the shortest path algorithm over the weighted graph, we obtain a new similarity measure, context-sensitive similarity measure, between the query image and each database image to complete the retrieval process. Actually, we use the fused pairwise similarity to narrow down the semantic gap for obtaining a more accurate pairwise similarity measure, and spread it on the intrinsic data manifold to achieve the context-sensitive similarity for a better retrieval performance. The proposed method has been evaluated on the retrieval of the Common CT Imaging Signs of Lung Diseases (CISLs) and achieved not only better retrieval results but also the satisfactory computation efficiency. Copyright © 2017 Elsevier Inc. All rights reserved.

SVM-dependent pairwise HMM: an application to protein pairwise alignments.

PubMed

Orlando, Gabriele; Raimondi, Daniele; Khan, Taushif; Lenaerts, Tom; Vranken, Wim F

2017-12-15

Methods able to provide reliable protein alignments are crucial for many bioinformatics applications. In the last years many different algorithms have been developed and various kinds of information, from sequence conservation to secondary structure, have been used to improve the alignment performances. This is especially relevant for proteins with highly divergent sequences. However, recent works suggest that different features may have different importance in diverse protein classes and it would be an advantage to have more customizable approaches, capable to deal with different alignment definitions. Here we present Rigapollo, a highly flexible pairwise alignment method based on a pairwise HMM-SVM that can use any type of information to build alignments. Rigapollo lets the user decide the optimal features to align their protein class of interest. It outperforms current state of the art methods on two well-known benchmark datasets when aligning highly divergent sequences. A Python implementation of the algorithm is available at http://ibsquare.be/rigapollo. wim.vranken@vub.be. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Learning a constrained conditional random field for enhanced segmentation of fallen trees in ALS point clouds

NASA Astrophysics Data System (ADS)

Polewski, Przemyslaw; Yao, Wei; Heurich, Marco; Krzystek, Peter; Stilla, Uwe

2018-06-01

In this study, we present a method for improving the quality of automatic single fallen tree stem segmentation in ALS data by applying a specialized constrained conditional random field (CRF). The entire processing pipeline is composed of two steps. First, short stem segments of equal length are detected and a subset of them is selected for further processing, while in the second step the chosen segments are merged to form entire trees. The first step is accomplished using the specialized CRF defined on the space of segment labelings, capable of finding segment candidates which are easier to merge subsequently. To achieve this, the CRF considers not only the features of every candidate individually, but incorporates pairwise spatial interactions between adjacent segments into the model. In particular, pairwise interactions include a collinearity/angular deviation probability which is learned from training data as well as the ratio of spatial overlap, whereas unary potentials encode a learned probabilistic model of the laser point distribution around each segment. Each of these components enters the CRF energy with its own balance factor. To process previously unseen data, we first calculate the subset of segments for merging on a grid of balance factors by minimizing the CRF energy. Then, we perform the merging and rank the balance configurations according to the quality of their resulting merged trees, obtained from a learned tree appearance model. The final result is derived from the top-ranked configuration. We tested our approach on 5 plots from the Bavarian Forest National Park using reference data acquired in a field inventory. Compared to our previous segment selection method without pairwise interactions, an increase in detection correctness and completeness of up to 7 and 9 percentage points, respectively, was observed.

The rise and fall of a challenger: the Bullet Cluster in Λ cold dark matter simulations

NASA Astrophysics Data System (ADS)

Thompson, Robert; Davé, Romeel; Nagamine, Kentaro

2015-09-01

The Bullet Cluster has provided some of the best evidence for the Λ cold dark matter (ΛCDM) model via direct empirical proof of the existence of collisionless dark matter, while posing a serious challenge owing to the unusually high inferred pairwise velocities of its progenitor clusters. Here, we investigate the probability of finding such a high-velocity pair in large-volume N-body simulations, particularly focusing on differences between halo-finding algorithms. We find that algorithms that do not account for the kinematics of infalling groups yield vastly different statistics and probabilities. When employing the ROCKSTAR halo finder that considers particle velocities, we find numerous Bullet-like pair candidates that closely match not only the high pairwise velocity, but also the mass, mass ratio, separation distance, and collision angle of the initial conditions that have been shown to produce the Bullet Cluster in non-cosmological hydrodynamic simulations. The probability of finding a high pairwise velocity pair among haloes with Mhalo ≥ 1014 M⊙ is 4.6 × 10-4 using ROCKSTAR, while it is ≈34 × lower using a friends-of-friends (FoF)-based approach as in previous studies. This is because the typical spatial extent of Bullet progenitors is such that FoF tends to group them into a single halo despite clearly distinct kinematics. Further requiring an appropriately high average mass among the two progenitors, we find the comoving number density of potential Bullet-like candidates to be of the order of ≈10-10 Mpc-3. Our findings suggest that ΛCDM straightforwardly produces massive, high relative velocity halo pairs analogous to Bullet Cluster progenitors, and hence the Bullet Cluster does not present a challenge to the ΛCDM model.

Including non-additive genetic effects in Bayesian methods for the prediction of genetic values based on genome-wide markers

PubMed Central

2011-01-01

Background Molecular marker information is a common source to draw inferences about the relationship between genetic and phenotypic variation. Genetic effects are often modelled as additively acting marker allele effects. The true mode of biological action can, of course, be different from this plain assumption. One possibility to better understand the genetic architecture of complex traits is to include intra-locus (dominance) and inter-locus (epistasis) interaction of alleles as well as the additive genetic effects when fitting a model to a trait. Several Bayesian MCMC approaches exist for the genome-wide estimation of genetic effects with high accuracy of genetic value prediction. Including pairwise interaction for thousands of loci would probably go beyond the scope of such a sampling algorithm because then millions of effects are to be estimated simultaneously leading to months of computation time. Alternative solving strategies are required when epistasis is studied. Methods We extended a fast Bayesian method (fBayesB), which was previously proposed for a purely additive model, to include non-additive effects. The fBayesB approach was used to estimate genetic effects on the basis of simulated datasets. Different scenarios were simulated to study the loss of accuracy of prediction, if epistatic effects were not simulated but modelled and vice versa. Results If 23 QTL were simulated to cause additive and dominance effects, both fBayesB and a conventional MCMC sampler BayesB yielded similar results in terms of accuracy of genetic value prediction and bias of variance component estimation based on a model including additive and dominance effects. Applying fBayesB to data with epistasis, accuracy could be improved by 5% when all pairwise interactions were modelled as well. The accuracy decreased more than 20% if genetic variation was spread over 230 QTL. In this scenario, accuracy based on modelling only additive and dominance effects was generally superior to that of the complex model including epistatic effects. Conclusions This simulation study showed that the fBayesB approach is convenient for genetic value prediction. Jointly estimating additive and non-additive effects (especially dominance) has reasonable impact on the accuracy of prediction and the proportion of genetic variation assigned to the additive genetic source. PMID:21867519

Two new frameworks of potassium saccharate obtained from acidic and alkaline solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lv, Yao-Kang; Feng, Yun-Long, E-mail: sky37@zjnu.edu.c; Liu, Ji-Wei

2011-05-15

Two chiral K(I) complexes based on D-saccharic acid (H{sub 2}sac), [K(Hsac)]{sub n} (1) and [K{sub 2}(sac)]{sub n} (2) were obtained from acidic and alkaline solution. The 3D framework of 1 includes K(I) polyhedral rods and typical pairwise coaxial right- and left-handed helical chains, and displays binodal 6-connected pcu topology. 2 contains 2D polyhedral sheets consisting of left-handed helical chains, and generates 3D network with an unprecedented (7,11)-connected net. Cyclic voltammetry tests and charge-discharge tests indicate that the addition of complex 2 to the electrolyte could improve the electrochemical properties of the nickel hydroxide electrode. -- Graphical abstract: Two K(I) complexesmore » based on D-saccharic acid (H{sub 2}sac), [K(Hsac)]{sub n} (1) and [K{sub 2}(sac)]{sub n} (2) were obtained and characterized. Electrochemical studies indicate the potential use of 2 in Ni-MH battery. Display Omitted highlights: > Two novel chiral K(I) frameworks based on D-saccharic acid were obtained. > The structure of 1 includes K(I) polyhedral rods and typical helical chains. > 2 contains 2D polyhedral sheets and generates an unprecedented (7,11)-connected net. > Addition of 2 to electrolyte could improve the nickel hydroxide electrode's property.« less

Molecular dynamics with rigid bodies: Alternative formulation and assessment of its limitations when employed to simulate liquid water

NASA Astrophysics Data System (ADS)

Silveira, Ana J.; Abreu, Charlles R. A.

2017-09-01

Sets of atoms collectively behaving as rigid bodies are often used in molecular dynamics to model entire molecules or parts thereof. This is a coarse-graining strategy that eliminates degrees of freedom and supposedly admits larger time steps without abandoning the atomistic character of a model. In this paper, we rely on a particular factorization of the rotation matrix to simplify the mechanical formulation of systems containing rigid bodies. We then propose a new derivation for the exact solution of torque-free rotations, which are employed as part of a symplectic numerical integration scheme for rigid-body dynamics. We also review methods for calculating pressure in systems of rigid bodies with pairwise-additive potentials and periodic boundary conditions. Finally, simulations of liquid phases, with special focus on water, are employed to analyze the numerical aspects of the proposed methodology. Our results show that energy drift is avoided for time step sizes up to 5 fs, but only if a proper smoothing is applied to the interatomic potentials. Despite this, the effects of discretization errors are relevant, even for smaller time steps. These errors induce, for instance, a systematic failure of the expected equipartition of kinetic energy between translational and rotational degrees of freedom.

Comparison between available serologic tests for detecting antibodies against Anaplasma phagocytophilum and Borrelia burgdorferi in horses in Canada.

PubMed

Schvartz, Gili; Epp, Tasha; Burgess, Hilary J; Chilton, Neil B; Lohmann, Katharina L

2015-07-01

To investigate the agreement between available serologic tests for the detection of antibodies against Anaplasma phagocytophilum and Borrelia burgdorferi, 50 serum samples from horses of unknown clinical status and at low risk for infection were tested. In addition to a point-of-care enzyme-linked immunosorbent assay (pocELISA), the evaluated tests included 2 indirect fluorescent antibody tests (IFATs) for antibodies against A. phagocytophilum and an IFAT, an ELISA confirmed with Western blot, and the Lyme multiplex assay for antibodies against B. burgdorferi. For each pair-wise comparison between serologic tests, the difference in the proportion of seropositive results as well as kappa and the prevalence-adjusted, bias-adjusted kappa were calculated. The proportion of seropositive results differed significantly in each pairwise comparison of tests for detection of antibodies against A. phagocytophilum, and between the pocELISA and IFAT as well as between the pocELISA and Lyme multiplex assay for detection of antibodies against B. burgdorferi. Agreement based on kappa varied from poor to fair while agreement was improved when evaluating prevalence-adjusted, bias-adjusted kappa. Lack of agreement may be explained by differences in methodology between the evaluated tests, cross-reactivity or false-positive and false-negative tests. In addition to the limitations of serologic test interpretation in the absence of clinical disease, this data suggest that screening of horses for exposure to tick-borne diseases in nonendemic areas may not be warranted. © 2015 The Author(s).

Document Level Assessment of Document Retrieval Systems in a Pairwise System Evaluation

ERIC Educational Resources Information Center

Rajagopal, Prabha; Ravana, Sri Devi

2017-01-01

Introduction: The use of averaged topic-level scores can result in the loss of valuable data and can cause misinterpretation of the effectiveness of system performance. This study aims to use the scores of each document to evaluate document retrieval systems in a pairwise system evaluation. Method: The chosen evaluation metrics are document-level…

Pairwise Multiple Comparisons in Single Group Repeated Measures Analysis.

ERIC Educational Resources Information Center

Barcikowski, Robert S.; Elliott, Ronald S.

Research was conducted to provide educational researchers with a choice of pairwise multiple comparison procedures (P-MCPs) to use with single group repeated measures designs. The following were studied through two Monte Carlo (MC) simulations: (1) The T procedure of J. W. Tukey (1953); (2) a modification of Tukey's T (G. Keppel, 1973); (3) the…

Impaired Discrimination Learning in Mice Lacking the NMDA Receptor NR2A Subunit

ERIC Educational Resources Information Center

Brigman, Jonathan L.; Feyder, Michael; Saksida, Lisa M.; Bussey, Timothy J.; Mishina, Masayoshi; Holmes, Andrew

2008-01-01

N-Methyl-D-aspartate receptors (NMDARs) mediate certain forms of synaptic plasticity and learning. We used a touchscreen system to assess NR2A subunit knockout mice (KO) for (1) pairwise visual discrimination and reversal learning and (2) acquisition and extinction of an instrumental response requiring no pairwise discrimination. NR2A KO mice…

Temperate rain forest species partition fine-scale gradients in light availability based on their leaf mass per area (LMA)

PubMed Central

Fajardo, Alex; Siefert, Andrew

2016-01-01

Background and Aims Ecologists are increasingly using plant functional traits to predict community assembly, but few studies have linked functional traits to species’ responses to fine-scale resource gradients. In this study, it was tested whether saplings of woody species partition fine-scale gradients in light availability based on their leaf mass per area (LMA) in three temperate rain forests and one Mediterranean forest in southern Chile. Methods LMA was measured under field conditions of all woody species contained in approx. 60 plots of 2 m2 in each site, and light availability, computed as the gap light index (GLI), was determined. For each site, species’ pairwise differences in mean LMA (Δ LMA) and abundance-weighted mean GLI (Δ light response) of 2 m2 plots were calculated and it was tested whether they were positively related using Mantel tests, i.e. if species with different LMA values differed in their response to light availability. Additionally linear models were fitted to the relationship between plot-level mean LMA and GLI across plots for each site. Key Results A positive and significant relationship was found between species’ pairwise differences in mean LMA and differences in light response across species for all temperate rain forests, but not for the Mediterranean forest. The results also indicated a significant positive interspecific link between LMA and light availability for all forests. This is in contrast to what is traditionally reported and to expectations from the leaf economics spectrum. Conclusions In environments subjected to light limitation, interspecific differences in a leaf trait (LMA) can explain the fine-scale partitioning of light availability gradients by woody plant species. This niche partitioning potentially facilitates species coexistence at the within-community level. The high frequency of evergreen shade-intolerant species in these forests may explain the positive correlation between light availability and LMA. PMID:27604280

A new graph-based method for pairwise global network alignment

PubMed Central

Klau, Gunnar W

2009-01-01

Background In addition to component-based comparative approaches, network alignments provide the means to study conserved network topology such as common pathways and more complex network motifs. Yet, unlike in classical sequence alignment, the comparison of networks becomes computationally more challenging, as most meaningful assumptions instantly lead to NP-hard problems. Most previous algorithmic work on network alignments is heuristic in nature. Results We introduce the graph-based maximum structural matching formulation for pairwise global network alignment. We relate the formulation to previous work and prove NP-hardness of the problem. Based on the new formulation we build upon recent results in computational structural biology and present a novel Lagrangian relaxation approach that, in combination with a branch-and-bound method, computes provably optimal network alignments. The Lagrangian algorithm alone is a powerful heuristic method, which produces solutions that are often near-optimal and – unlike those computed by pure heuristics – come with a quality guarantee. Conclusion Computational experiments on the alignment of protein-protein interaction networks and on the classification of metabolic subnetworks demonstrate that the new method is reasonably fast and has advantages over pure heuristics. Our software tool is freely available as part of the LISA library. PMID:19208162

Consistent linguistic fuzzy preference relations method with ranking fuzzy numbers

NASA Astrophysics Data System (ADS)

Ridzuan, Siti Amnah Mohd; Mohamad, Daud; Kamis, Nor Hanimah

2014-12-01

Multi-Criteria Decision Making (MCDM) methods have been developed to help decision makers in selecting the best criteria or alternatives from the options given. One of the well known methods in MCDM is the Consistent Fuzzy Preference Relation (CFPR) method, essentially utilizes a pairwise comparison approach. This method was later improved to cater subjectivity in the data by using fuzzy set, known as the Consistent Linguistic Fuzzy Preference Relations (CLFPR). The CLFPR method uses the additive transitivity property in the evaluation of pairwise comparison matrices. However, the calculation involved is lengthy and cumbersome. To overcome this problem, a method of defuzzification was introduced by researchers. Nevertheless, the defuzzification process has a major setback where some information may lose due to the simplification process. In this paper, we propose a method of CLFPR that preserves the fuzzy numbers form throughout the process. In obtaining the desired ordering result, a method of ranking fuzzy numbers is utilized in the procedure. This improved procedure for CLFPR is implemented to a case study to verify its effectiveness. This method is useful for solving decision making problems and can be applied to many areas of applications.

A density functional approach to ferrogels

NASA Astrophysics Data System (ADS)

Cremer, P.; Heinen, M.; Menzel, A. M.; Löwen, H.

2017-07-01

Ferrogels consist of magnetic colloidal particles embedded in an elastic polymer matrix. As a consequence, their structural and rheological properties are governed by a competition between magnetic particle-particle interactions and mechanical matrix elasticity. Typically, the particles are permanently fixed within the matrix, which makes them distinguishable by their positions. Over time, particle neighbors do not change due to the fixation by the matrix. Here we present a classical density functional approach for such ferrogels. We map the elastic matrix-induced interactions between neighboring colloidal particles distinguishable by their positions onto effective pairwise interactions between indistinguishable particles similar to a ‘pairwise pseudopotential’. Using Monte-Carlo computer simulations, we demonstrate for one-dimensional dipole-spring models of ferrogels that this mapping is justified. We then use the pseudopotential as an input into classical density functional theory of inhomogeneous fluids and predict the bulk elastic modulus of the ferrogel under various conditions. In addition, we propose the use of an ‘external pseudopotential’ when one switches from the viewpoint of a one-dimensional dipole-spring object to a one-dimensional chain embedded in an infinitely extended bulk matrix. Our mapping approach paves the way to describe various inhomogeneous situations of ferrogels using classical density functional concepts of inhomogeneous fluids.

Interactions among the early Escherichia coli divisome proteins revealed by bimolecular fluorescence complementation.

PubMed

Pazos, Manuel; Natale, Paolo; Margolin, William; Vicente, Miguel

2013-12-01

We used bimolecular fluorescence complementation (BiFC) assays to detect protein-protein interactions of all possible pairs of the essential Escherichia coli proto-ring components, FtsZ, FtsA and ZipA, as well as the non-essential FtsZ-associated proteins ZapA and ZapB. We found an unexpected interaction between ZipA and ZapB at potential cell division sites, and when co-overproduced, they induced long narrow constrictions at division sites that were dependent on FtsZ. These assays also uncovered an interaction between ZipA and ZapA that was mediated by FtsZ. BiFC with ZapA and ZapB showed that in addition to their expected interaction at midcell, they also interact at the cell poles. BiFC detected interaction between FtsZ and ZapB at midcell and close to the poles. Results from the remaining pairwise combinations confirmed known interactions between FtsZ and ZipA, and ZapB with itself. © 2013 Society for Applied Microbiology and John Wiley & Sons Ltd.

Robust three-body water simulation model

NASA Astrophysics Data System (ADS)

Tainter, C. J.; Pieniazek, P. A.; Lin, Y.-S.; Skinner, J. L.

2011-05-01

The most common potentials used in classical simulations of liquid water assume a pairwise additive form. Although these models have been very successful in reproducing many properties of liquid water at ambient conditions, none is able to describe accurately water throughout its complicated phase diagram. The primary reason for this is the neglect of many-body interactions. To this end, a simulation model with explicit three-body interactions was introduced recently [R. Kumar and J. L. Skinner, J. Phys. Chem. B 112, 8311 (2008), 10.1021/jp8009468]. This model was parameterized to fit the experimental O-O radial distribution function and diffusion constant. Herein we reparameterize the model, fitting to a wider range of experimental properties (diffusion constant, rotational correlation time, density for the liquid, liquid/vapor surface tension, melting point, and the ice Ih density). The robustness of the model is then verified by comparing simulation to experiment for a number of other quantities (enthalpy of vaporization, dielectric constant, Debye relaxation time, temperature of maximum density, and the temperature-dependent second and third virial coefficients), with good agreement.

Fine-tuning molecular acoustic models: sensitivity of the predicted attenuation to the Lennard-Jones parameters

NASA Astrophysics Data System (ADS)

Petculescu, Andi G.; Lueptow, Richard M.

2005-01-01

In a previous paper [Y. Dain and R. M. Lueptow, J. Acoust. Soc. Am. 109, 1955 (2001)], a model of acoustic attenuation due to vibration-translation and vibration-vibration relaxation in multiple polyatomic gas mixtures was developed. In this paper, the model is improved by treating binary molecular collisions via fully pairwise vibrational transition probabilities. The sensitivity of the model to small variations in the Lennard-Jones parameters-collision diameter (σ) and potential depth (ɛ)-is investigated for nitrogen-water-methane mixtures. For a N2(98.97%)-H2O(338 ppm)-CH4(1%) test mixture, the transition probabilities and acoustic absorption curves are much more sensitive to σ than they are to ɛ. Additionally, when the 1% methane is replaced by nitrogen, the resulting mixture [N2(99.97%)-H2O(338 ppm)] becomes considerably more sensitive to changes of σwater. The current model minimizes the underprediction of the acoustic absorption peak magnitudes reported by S. G. Ejakov et al. [J. Acoust. Soc. Am. 113, 1871 (2003)]. .

Increasing the predictive accuracy of amyloid-β blood-borne biomarkers in Alzheimer's disease.

PubMed

Watt, Andrew D; Perez, Keyla A; Faux, Noel G; Pike, Kerryn E; Rowe, Christopher C; Bourgeat, Pierrick; Salvado, Olivier; Masters, Colin L; Villemagne, Victor L; Barnham, Kevin J

2011-01-01

Diagnostic measures for Alzheimer's disease (AD) commonly rely on evaluating the levels of amyloid-β (Aβ) peptides within the cerebrospinal fluid (CSF) of affected individuals. These levels are often combined with levels of an additional non-Aβ marker to increase predictive accuracy. Recent efforts to overcome the invasive nature of CSF collection led to the observation of Aβ species within the blood cellular fraction, however, little is known of what additional biomarkers may be found in this membranous fraction. The current study aimed to undertake a discovery-based proteomic investigation of the blood cellular fraction from AD patients (n = 18) and healthy controls (HC; n = 15) using copper immobilized metal affinity capture and Surface Enhanced Laser Desorption/Ionisation Time-Of-Flight Mass Spectrometry. Three candidate biomarkers were observed which could differentiate AD patients from HC (ROC AUC > 0.8). Bivariate pairwise comparisons revealed significant correlations between these markers and measures of AD severity including; MMSE, composite memory, brain amyloid burden, and hippocampal volume. A partial least squares regression model was generated using the three candidate markers along with blood levels of Aβ. This model was able to distinguish AD from HC with high specificity (90%) and sensitivity (77%) and was able to separate individuals with mild cognitive impairment (MCI) who converted to AD from MCI non-converters. While requiring further characterization, these candidate biomarkers reaffirm the potential efficacy of blood-based investigations into neurodegenerative conditions. Furthermore, the findings indicate that the incorporation of non-amyloid markers into predictive models, function to increase the accuracy of the diagnostic potential of Aβ.

Classification of forest-based ecotourism areas in Pocahontas County of West Virginia using GIS and pairwise comparison method

Treesearch

Ishwar Dhami; Jinyang. Deng

2012-01-01

Many previous studies have examined ecotourism primarily from the perspective of tourists while largely ignoring ecotourism destinations. This study used geographical information system (GIS) and pairwise comparison to identify forest-based ecotourism areas in Pocahontas County, West Virginia. The study adopted the criteria and scores developed by Boyd and Butler (1994...

Learning Factors Transfer Analysis: Using Learning Curve Analysis to Automatically Generate Domain Models

ERIC Educational Resources Information Center

Pavlik, Philip I. Jr.; Cen, Hao; Koedinger, Kenneth R.

2009-01-01

This paper describes a novel method to create a quantitative model of an educational content domain of related practice item-types using learning curves. By using a pairwise test to search for the relationships between learning curves for these item-types, we show how the test results in a set of pairwise transfer relationships that can be…

Macrobenthic assemblages of the Changjiang River estuary (Yangtze River, China) and adjacent continental shelf relative to mild summer hypoxia

NASA Astrophysics Data System (ADS)

Liao, Yibo; Shou, Lu; Tang, Yanbin; Zeng, Jiangning; Gao, Aigen; Chen, Quanzhen; Yan, Xiaojun

2017-05-01

To assess the effects of hypoxia, macrobenthic communities along an estuarine gradient of the Changjiang estuary and adjacent continental shelf were analyzed. This revealed spatial variations in the communities and relationships with environmental variables during periods of reduced dissolved oxygen (DO) concentration in summer. Statistical analyses revealed significant differences in macrobenthic community composition among the three zones: estuarine zone (EZ), mildly hypoxic zone (MHZ) in the continental shelf, and normoxic zone (NZ) in the continental shelf (Global R =0.206, P =0.002). Pairwise tests showed that the macrobenthic community composition of the EZ was significantly different from the MHZ (pairwise test R =0.305, P =0.001) and the NZ (pairwise test R =0.259, P =0.001). There was no significant difference in macrobenthic communities between the MHZ and the NZ (pairwise test R =0.062, P =0.114). The taxa included small and typically opportunistic polychaetes, which made the greatest contribution to the dissimilarity between the zones. The effects of mild hypoxia on the macrobenthic communities are a result not only of reduced DO concentration but also of differences in environmental variables such as temperature, salinity, and nutrient concentrations caused by stratification.

Detection of the kinematic Sunyaev–Zel'dovich effect with DES Year 1 and SPT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soergel, B.; Flender, S.; Story, K. T.

Here, we detect the kinematic Sunyaev-Zel'dovich (kSZ) effect with a statistical significance ofmore » $$4.2 \\sigma$$ by combining a cluster catalogue derived from the first year data of the Dark Energy Survey (DES) with CMB temperature maps from the South Pole Telescope Sunyaev-Zel'dovich (SPT-SZ) Survey. This measurement is performed with a differential statistic that isolates the pairwise kSZ signal, providing the first detection of the large-scale, pairwise motion of clusters using redshifts derived from photometric data. By fitting the pairwise kSZ signal to a theoretical template we measure the average central optical depth of the cluster sample, $$\\bar{\\tau}_e = (3.75 \\pm 0.89)\\cdot 10^{-3}$$. We compare the extracted signal to realistic simulations and find good agreement with respect to the signal-to-noise, the constraint on $$\\bar{\\tau}_e$$, and the corresponding gas fraction. High-precision measurements of the pairwise kSZ signal with future data will be able to place constraints on the baryonic physics of galaxy clusters, and could be used to probe gravity on scales $$ \\gtrsim 100$$ Mpc.« less

Detection of the kinematic Sunyaev–Zel'dovich effect with DES Year 1 and SPT

DOE PAGES

Soergel, B.; Flender, S.; Story, K. T.; ...

2016-06-17

Here, we detect the kinematic Sunyaev-Zel'dovich (kSZ) effect with a statistical significance ofmore » $$4.2 \\sigma$$ by combining a cluster catalogue derived from the first year data of the Dark Energy Survey (DES) with CMB temperature maps from the South Pole Telescope Sunyaev-Zel'dovich (SPT-SZ) Survey. This measurement is performed with a differential statistic that isolates the pairwise kSZ signal, providing the first detection of the large-scale, pairwise motion of clusters using redshifts derived from photometric data. By fitting the pairwise kSZ signal to a theoretical template we measure the average central optical depth of the cluster sample, $$\\bar{\\tau}_e = (3.75 \\pm 0.89)\\cdot 10^{-3}$$. We compare the extracted signal to realistic simulations and find good agreement with respect to the signal-to-noise, the constraint on $$\\bar{\\tau}_e$$, and the corresponding gas fraction. High-precision measurements of the pairwise kSZ signal with future data will be able to place constraints on the baryonic physics of galaxy clusters, and could be used to probe gravity on scales $$ \\gtrsim 100$$ Mpc.« less

Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg(2+) ion models commonly used in biomolecular simulations.

PubMed

Panteva, Maria T; Giambaşu, George M; York, Darrin M

2015-05-15

The prevalence of Mg(2+) ions in biology and their essential role in nucleic acid structure and function has motivated the development of various Mg(2+) ion models for use in molecular simulations. Currently, the most widely used models in biomolecular simulations represent a nonbonded metal ion as an ion-centered point charge surrounded by a nonelectrostatic pairwise potential that takes into account dispersion interactions and exchange effects that give rise to the ion's excluded volume. One strategy toward developing improved models for biomolecular simulations is to first identify a Mg(2+) model that is consistent with the simulation force fields that closely reproduces a range of properties in aqueous solution, and then, in a second step, balance the ion-water and ion-solute interactions by tuning parameters in a pairwise fashion where necessary. The present work addresses the first step in which we compare 17 different nonbonded single-site Mg(2+) ion models with respect to their ability to simultaneously reproduce structural, thermodynamic, kinetic and mass transport properties in aqueous solution. None of the models based on a 12-6 nonelectrostatic nonbonded potential was able to reproduce the experimental radial distribution function, solvation free energy, exchange barrier and diffusion constant. The models based on a 12-6-4 potential offered improvement, and one model in particular, in conjunction with the SPC/E water model, performed exceptionally well for all properties. The results reported here establish useful benchmark calculations for Mg(2+) ion models that provide insight into the origin of the behavior in aqueous solution, and may aid in the development of next-generation models that target specific binding sites in biomolecules. © 2015 Wiley Periodicals, Inc.

Classification and evolution of human rhinoviruses.

PubMed

Palmenberg, Ann C; Gern, James E

2015-01-01

The historical classification of human rhinoviruses (RV) by serotyping has been replaced by a logical system of comparative sequencing. Given that strains must diverge within their capsid sequenced by a reasonable degree (>12-13 % pairwise base identities) before becoming immunologically distinct, the new nomenclature system makes allowances for the addition of new, future types, without compromising historical designations. Currently, three species, the RV-A, RV-B, and RV-C, are recognized. Of these, the RV-C, discovered in 2006, are the most unusual in terms of capsid structure, receptor use, and association with severe disease in children.

Enzyme markers in inbred rat strains: genetics of new markers and strain profiles.

PubMed

Adams, M; Baverstock, P R; Watts, C H; Gutman, G A

1984-08-01

Twenty-six inbred strains of the laboratory rat (Rattus norvegicus) were examined for electrophoretic variation at an estimated 97 genetic loci. In addition to previously documented markers, variation was observed for the enzymes aconitase, aldehyde dehydrogenase, and alkaline phosphatase. The genetic basis of these markers (Acon-1, Ahd-2, and Akp-1) was confirmed. Linkage analysis between 35 pairwise comparisons revealed that the markers Fh-1 and Pep-3 are linked. The strain profiles of the 25 inbred strains at 11 electrophoretic markers are given.

Solvent Effects on Protein Folding/Unfolding

NASA Astrophysics Data System (ADS)

García, A. E.; Hillson, N.; Onuchic, J. N.

Pressure effects on the hydrophobic potential of mean force led Hummer et al. to postulate a model for pressure denaturation of proteins in which denaturation occurs by means of water penetration into the protein interior, rather than by exposing the protein hydrophobic core to the solvent --- commonly used to describe temperature denaturation. We study the effects of pressure in protein folding/unfolding kinetics in an off-lattice minimalist model of a protein in which pressure effects have been incorporated by means of the pair-wise potential of mean force of hydrophobic groups in water. We show that pressure slows down the kinetics of folding by decreasing the reconfigurational diffusion coefficient and moves the location of the folding transition state.

Wulff polyhedra derived from morse potentials and crystal habits of bcc and fcc metal particles

NASA Astrophysics Data System (ADS)

Saito, Yahachi

1981-05-01

Using the broken-bond method and the pairwise potentials of Morse type, relative surface energies were calculated to derive the Wulff polyhedra for bcc and fcc metals. When only the first and the second nearest neighbour interactions are taken into account, the resulting Wulff polyhedron is a rhombic dodecahedron truncated by {100} faces and an octahedron truncated by {100} and {100} faces for bcc and fcc metals, respectively. The truncation degrees calculated are in good agreement with those measured from smoke particles grown in an atmosphere of rarefied inactive gas. The effect of the higher order terms of interactions is simply to make the edges and corners round.

Entropy production rate as a criterion for inconsistency in decision theory

NASA Astrophysics Data System (ADS)

Dixit, Purushottam D.

2018-05-01

Individual and group decisions are complex, often involving choosing an apt alternative from a multitude of options. Evaluating pairwise comparisons breaks down such complex decision problems into tractable ones. Pairwise comparison matrices (PCMs) are regularly used to solve multiple-criteria decision-making problems, for example, using Saaty’s analytic hierarchy process (AHP) framework. However, there are two significant drawbacks of using PCMs. First, humans evaluate PCMs in an inconsistent manner. Second, not all entries of a large PCM can be reliably filled by human decision makers. We address these two issues by first establishing a novel connection between PCMs and time-irreversible Markov processes. Specifically, we show that every PCM induces a family of dissipative maximum path entropy random walks (MERW) over the set of alternatives. We show that only ‘consistent’ PCMs correspond to detailed balanced MERWs. We identify the non-equilibrium entropy production in the induced MERWs as a metric of inconsistency of the underlying PCMs. Notably, the entropy production satisfies all of the recently laid out criteria for reasonable consistency indices. We also propose an approach to use incompletely filled PCMs in AHP. Potential future avenues are discussed as well.

Prioritization based on neutral genetic diversity may fail to conserve important characteristics in cattle breeds.

PubMed

Hall, S J G; Lenstra, J A; Deeming, D C

2012-06-01

Conservation of the intraspecific genetic diversity of livestock species requires protocols that assess between-breed genetic variability and also take into account differences among individuals within breeds. Here, we focus on variation between breeds. Conservation of neutral genetic variation has been seen as promoting, through linkage processes, the retention of useful and potentially useful variation. Using public information on beef cattle breeds, with a total of 165 data sets each relating to a breed comparison of a performance variable, we have tested this paradigm by calculating the correlations between pairwise breed differences in performance and pairwise genetic distances deduced from biochemical and immunological polymorphisms, microsatellites and single-nucleotide polymorphisms. As already observed in floral and faunal biodiversity, significant positive correlations (n=54) were found, but many correlations were non-significant (n=100) or significantly negative (n=11). This implies that maximizing conserved neutral genetic variation with current techniques may conserve breed-level genetic variation in some traits but not in others and supports the view that genetic distance measurements based on neutral genetic variation are not sufficient as a determinant of conservation priority among breeds. © 2011 Blackwell Verlag GmbH.

Quantum-assisted learning of graphical models with arbitrary pairwise connectivity

NASA Astrophysics Data System (ADS)

Realpe-Gómez, John; Benedetti, Marcello; Biswas, Rupak; Perdomo-Ortiz, Alejandro

Mainstream machine learning techniques rely heavily on sampling from generally intractable probability distributions. There is increasing interest in the potential advantages of using quantum computing technologies as sampling engines to speedup these tasks. However, some pressing challenges in state-of-the-art quantum annealers have to be overcome before we can assess their actual performance. The sparse connectivity, resulting from the local interaction between quantum bits in physical hardware implementations, is considered the most severe limitation to the quality of constructing powerful machine learning models. Here we show how to surpass this `curse of limited connectivity' bottleneck and illustrate our findings by training probabilistic generative models with arbitrary pairwise connectivity on a real dataset of handwritten digits and two synthetic datasets in experiments with up to 940 quantum bits. Our model can be trained in quantum hardware without full knowledge of the effective parameters specifying the corresponding Boltzmann-like distribution. Therefore, the need to infer the effective temperature at each iteration is avoided, speeding up learning, and the effect of noise in the control parameters is mitigated, improving accuracy. This work was supported in part by NASA, AFRL, ODNI, and IARPA.

Evaluation of criteria for sustainability of community-based rural homestay programs via a modified pairwise comparison method

NASA Astrophysics Data System (ADS)

Ramli, Rohaini; Kasim, Maznah Mat; Ramli, Razamin; Kayat, Kalsom; Razak, Rafidah Abd

2014-12-01

Ministry of Tourism and Culture Malaysia has long introduced homestay programs across the country to enhance the quality of life of people, especially those living in rural areas. This type of program is classified as a community-based tourism (CBT) as it is expected to economically improve livelihood through cultural and community associated activities. It is the aspiration of the ministry to see that the income imbalance between people in the rural and urban areas is reduced, thus would contribute towards creating more developed states of Malaysia. Since 1970s, there are 154 homestay programs registered with the ministry. However, the performance and sustainability of the programs are still not satisfying. There are only a number of homestay programs that perform well and able to sustain. Thus, the aim of this paper is to identify relevant criteria contributing to the sustainability of a homestay program. The criteria are evaluated for their levels of importance via the use of a modified pairwise method and analyzed for other potentials. The findings will help the homestay operators to focus on the necessary criteria and thus, effectively perform as the CBT business initiative.

Multiview marker-free registration of forest terrestrial laser scanner data with embedded confidence metrics

DOE PAGES

Kelbe, David; Oak Ridge National Lab.; van Aardt, Jan; ...

2016-10-18

Terrestrial laser scanning has demonstrated increasing potential for rapid comprehensive measurement of forest structure, especially when multiple scans are spatially registered in order to reduce the limitations of occlusion. Although marker-based registration techniques (based on retro-reflective spherical targets) are commonly used in practice, a blind marker-free approach is preferable, insofar as it supports rapid operational data acquisition. To support these efforts, we extend the pairwise registration approach of our earlier work, and develop a graph-theoretical framework to perform blind marker-free global registration of multiple point cloud data sets. Pairwise pose estimates are weighted based on their estimated error, in ordermore » to overcome pose conflict while exploiting redundant information and improving precision. The proposed approach was tested for eight diverse New England forest sites, with 25 scans collected at each site. Quantitative assessment was provided via a novel embedded confidence metric, with a mean estimated root-mean-square error of 7.2 cm and 89% of scans connected to the reference node. Lastly, this paper assesses the validity of the embedded multiview registration confidence metric and evaluates the performance of the proposed registration algorithm.« less

Genetic map of the spinocerebellar ataxia type 2 (SCA2) region on chromosome 12

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nechiporuk, A.; Frederick, T.; Pulst, S.M.

1994-09-01

The autosomal dominant ataxias (SCAs) are a clinically and genetically heterogeneous group of neurodegenerative diseases characterized by progressive ataxia. At least four gene loci have been identified: SCA1 on chromosome (CHR) 6, SCA2 on CHR12, Machado-Joseph disease on CHR14, and SCA families that are not linked to any of the above loci. In addition, the gene causing dentato-rubro-pallido-luysian atrophy has been identified as an expanded CAG repeat on CHR 12p. As a necessary step in identifying the gene for SCA2, we now identified closer flanking markers. To do this we ordered microsatellite markers in the now identified closer flanking markers.more » To do this we ordered microsatellite markers in the region and then determined pairwise and multipoint lod scores between the markers and SCA2 in three large pedigrees with SCA. The following order was established with odds > 1,000:1 using six non-SCA pedigrees: D12S101-7.1cM-D12S58-0cM-IGF1-3.6cM-D12S78-1.4cM-D12S317-3.7cM-D12S84-0cM-D12S105-7.2cM-D12S79-7.0cM-PLA2. Using this ordered set of markers we examined linkage to SCA2 in three pedigrees of Italian, Austrian and French-Canadian descent. Pairwise linkage analysis resulted in significant positive lod scores for all markers. The highest pairwise lod score was obtained with D12S84/D12S105 (Z{sub max}=7.98, theta{sub max}=0.05). To further define the location of SCA2, we performed multipoint linkage analysis using the genetic map established above. The highest location score was obtained between D12S317 and D12S84/D12S105. A location of SCA2 between these loci was favored with odds > 100:1. These data likely narrow the SCA2 candidate region to approximately 3.7 cM. The relatively large large number of markers tightly linked to SCA2 will facilitate the assignment of additional SCA pedigrees to CHR12, and will help in the presymptomatic diagnosis of individuals in families with proven linkage to CHR12.« less

CombAlign: a code for generating a one-to-many sequence alignment from a set of pairwise structure-based sequence alignments.

PubMed

Zhou, Carol L Ecale

2015-01-01

In order to better define regions of similarity among related protein structures, it is useful to identify the residue-residue correspondences among proteins. Few codes exist for constructing a one-to-many multiple sequence alignment derived from a set of structure or sequence alignments, and a need was evident for creating such a tool for combining pairwise structure alignments that would allow for insertion of gaps in the reference structure. This report describes a new Python code, CombAlign, which takes as input a set of pairwise sequence alignments (which may be structure based) and generates a one-to-many, gapped, multiple structure- or sequence-based sequence alignment (MSSA). The use and utility of CombAlign was demonstrated by generating gapped MSSAs using sets of pairwise structure-based sequence alignments between structure models of the matrix protein (VP40) and pre-small/secreted glycoprotein (sGP) of Reston Ebolavirus and the corresponding proteins of several other filoviruses. The gapped MSSAs revealed structure-based residue-residue correspondences, which enabled identification of structurally similar versus differing regions in the Reston proteins compared to each of the other corresponding proteins. CombAlign is a new Python code that generates a one-to-many, gapped, multiple structure- or sequence-based sequence alignment (MSSA) given a set of pairwise sequence alignments (which may be structure based). CombAlign has utility in assisting the user in distinguishing structurally conserved versus divergent regions on a reference protein structure relative to other closely related proteins. CombAlign was developed in Python 2.6, and the source code is available for download from the GitHub code repository.

Improving prediction of heterodimeric protein complexes using combination with pairwise kernel.

PubMed

Ruan, Peiying; Hayashida, Morihiro; Akutsu, Tatsuya; Vert, Jean-Philippe

2018-02-19

Since many proteins become functional only after they interact with their partner proteins and form protein complexes, it is essential to identify the sets of proteins that form complexes. Therefore, several computational methods have been proposed to predict complexes from the topology and structure of experimental protein-protein interaction (PPI) network. These methods work well to predict complexes involving at least three proteins, but generally fail at identifying complexes involving only two different proteins, called heterodimeric complexes or heterodimers. There is however an urgent need for efficient methods to predict heterodimers, since the majority of known protein complexes are precisely heterodimers. In this paper, we use three promising kernel functions, Min kernel and two pairwise kernels, which are Metric Learning Pairwise Kernel (MLPK) and Tensor Product Pairwise Kernel (TPPK). We also consider the normalization forms of Min kernel. Then, we combine Min kernel or its normalization form and one of the pairwise kernels by plugging. We applied kernels based on PPI, domain, phylogenetic profile, and subcellular localization properties to predicting heterodimers. Then, we evaluate our method by employing C-Support Vector Classification (C-SVC), carrying out 10-fold cross-validation, and calculating the average F-measures. The results suggest that the combination of normalized-Min-kernel and MLPK leads to the best F-measure and improved the performance of our previous work, which had been the best existing method so far. We propose new methods to predict heterodimers, using a machine learning-based approach. We train a support vector machine (SVM) to discriminate interacting vs non-interacting protein pairs, based on informations extracted from PPI, domain, phylogenetic profiles and subcellular localization. We evaluate in detail new kernel functions to encode these data, and report prediction performance that outperforms the state-of-the-art.

Sensitivity of an imaging space infrared interferometer.

PubMed

Nakajima, T; Matsuhara, H

2001-02-01

We study the sensitivities of space infrared interferometers. We formulate the signal-to-noise ratios of infrared images obtained by aperture synthesis in the presence of source shot noise, background shot noise, and detector read noise. We consider the case in which n beams are combined pairwise at n(n-1)/2 detectors and the case in which all the n beams are combined at a single detector. We apply the results to future missions, Terrestrial Planet Finder and Darwin. We also discuss the potential of a far-infrared interferometer for a deep galaxy survey.

APOLLO: a quality assessment service for single and multiple protein models.

PubMed

Wang, Zheng; Eickholt, Jesse; Cheng, Jianlin

2011-06-15

We built a web server named APOLLO, which can evaluate the absolute global and local qualities of a single protein model using machine learning methods or the global and local qualities of a pool of models using a pair-wise comparison approach. Based on our evaluations on 107 CASP9 (Critical Assessment of Techniques for Protein Structure Prediction) targets, the predicted quality scores generated from our machine learning and pair-wise methods have an average per-target correlation of 0.671 and 0.917, respectively, with the true model quality scores. Based on our test on 92 CASP9 targets, our predicted absolute local qualities have an average difference of 2.60 Å with the actual distances to native structure. http://sysbio.rnet.missouri.edu/apollo/. Single and pair-wise global quality assessment software is also available at the site.

"Adiabatic-hindered-rotor" treatment of the parahydrogen-water complex.

PubMed

Zeng, Tao; Li, Hui; Le Roy, Robert J; Roy, Pierre-Nicholas

2011-09-07

Inspired by a recent successful adiabatic-hindered-rotor treatment for parahydrogen pH(2) in CO(2)-H(2) complexes [H. Li, P.-N. Roy, and R. J. Le Roy, J. Chem. Phys. 133, 104305 (2010); H. Li, R. J. Le Roy, P.-N. Roy, and A. R. W. McKellar, Phys. Rev. Lett. 105, 133401 (2010)], we apply the same approximation to the more challenging H(2)O-H(2) system. This approximation reduces the dimension of the H(2)O-H(2) potential from 5D to 3D and greatly enhances the computational efficiency. The global minimum of the original 5D potential is missing from the adiabatic 3D potential for reasons based on solution of the hindered-rotor Schrödinger equation of the pH(2). Energies and wave functions of the discrete rovibrational levels of H(2)O-pH(2) complexes obtained from the adiabatic 3D potential are in good agreement with the results from calculations with the full 5D potential. This comparison validates our approximation, although it is a relatively cruder treatment for pH(2)-H(2)O than it is for pH(2)-CO(2). This adiabatic approximation makes large-scale simulations of H(2)O-pH(2) systems possible via a pairwise additive interaction model in which pH(2) is treated as a point-like particle. The poor performance of the diabatically spherical treatment of pH(2) rotation excludes the possibility of approximating pH(2) as a simple sphere in its interaction with H(2)O. © 2011 American Institute of Physics

Learning multiple relative attributes with humans in the loop.

PubMed

Qian, Buyue; Wang, Xiang; Cao, Nan; Jiang, Yu-Gang; Davidson, Ian

2014-12-01

Semantic attributes have been recognized as a more spontaneous manner to describe and annotate image content. It is widely accepted that image annotation using semantic attributes is a significant improvement to the traditional binary or multiclass annotation due to its naturally continuous and relative properties. Though useful, existing approaches rely on an abundant supervision and high-quality training data, which limit their applicability. Two standard methods to overcome small amounts of guidance and low-quality training data are transfer and active learning. In the context of relative attributes, this would entail learning multiple relative attributes simultaneously and actively querying a human for additional information. This paper addresses the two main limitations in existing work: 1) it actively adds humans to the learning loop so that minimal additional guidance can be given and 2) it learns multiple relative attributes simultaneously and thereby leverages dependence amongst them. In this paper, we formulate a joint active learning to rank framework with pairwise supervision to achieve these two aims, which also has other benefits such as the ability to be kernelized. The proposed framework optimizes over a set of ranking functions (measuring the strength of the presence of attributes) simultaneously and dependently on each other. The proposed pairwise queries take the form of which one of these two pictures is more natural? These queries can be easily answered by humans. Extensive empirical study on real image data sets shows that our proposed method, compared with several state-of-the-art methods, achieves superior retrieval performance while requires significantly less human inputs.

Estimating Seven Coefficients of Pairwise Relatedness Using Population-Genomic Data

PubMed Central

Ackerman, Matthew S.; Johri, Parul; Spitze, Ken; Xu, Sen; Doak, Thomas G.; Young, Kimberly; Lynch, Michael

2017-01-01

Population structure can be described by genotypic-correlation coefficients between groups of individuals, the most basic of which are the pairwise relatedness coefficients between any two individuals. There are nine pairwise relatedness coefficients in the most general model, and we show that these can be reduced to seven coefficients for biallelic loci. Although all nine coefficients can be estimated from pedigrees, six coefficients have been beyond empirical reach. We provide a numerical optimization procedure that estimates all seven reduced coefficients from population-genomic data. Simulations show that the procedure is nearly unbiased, even at 3× coverage, and errors in five of the seven coefficients are statistically uncorrelated. The remaining two coefficients have a negative correlation of errors, but their sum provides an unbiased assessment of the overall correlation of heterozygosity between two individuals. Application of these new methods to four populations of the freshwater crustacean Daphnia pulex reveal the occurrence of half siblings in our samples, as well as a number of identical individuals that are likely obligately asexual clone mates. Statistically significant negative estimates of these pairwise relatedness coefficients, including inbreeding coefficients that were typically negative, underscore the difficulties that arise when interpreting genotypic correlations as estimations of the probability that alleles are identical by descent. PMID:28341647

Ensemble survival tree models to reveal pairwise interactions of variables with time-to-events outcomes in low-dimensional setting

PubMed Central

Dazard, Jean-Eudes; Ishwaran, Hemant; Mehlotra, Rajeev; Weinberg, Aaron; Zimmerman, Peter

2018-01-01

Unraveling interactions among variables such as genetic, clinical, demographic and environmental factors is essential to understand the development of common and complex diseases. To increase the power to detect such variables interactions associated with clinical time-to-events outcomes, we borrowed established concepts from random survival forest (RSF) models. We introduce a novel RSF-based pairwise interaction estimator and derive a randomization method with bootstrap confidence intervals for inferring interaction significance. Using various linear and nonlinear time-to-events survival models in simulation studies, we first show the efficiency of our approach: true pairwise interaction-effects between variables are uncovered, while they may not be accompanied with their corresponding main-effects, and may not be detected by standard semi-parametric regression modeling and test statistics used in survival analysis. Moreover, using a RSF-based cross-validation scheme for generating prediction estimators, we show that informative predictors may be inferred. We applied our approach to an HIV cohort study recording key host gene polymorphisms and their association with HIV change of tropism or AIDS progression. Altogether, this shows how linear or nonlinear pairwise statistical interactions of variables may be efficiently detected with a predictive value in observational studies with time-to-event outcomes. PMID:29453930

Detection of the pairwise kinematic Sunyaev-Zel'dovich effect with BOSS DR11 and the Atacama Cosmology Telescope

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bernardis, F. De; Aiola, S.; Vavagiakis, E. M.

Here, we present a new measurement of the kinematic Sunyaev-Zel'dovich effect using data from the Atacama Cosmology Telescope (ACT) and the Baryon Oscillation Spectroscopic Survey (BOSS). Using 600 square degrees of overlapping sky area, we evaluate the mean pairwise baryon momentum associated with the positions of 50,000 bright galaxies in the BOSS DR11 Large Scale Structure catalog. A non-zero signal arises from the large-scale motions of halos containing the sample galaxies. The data fits an analytical signal model well, with the optical depth to microwave photon scattering as a free parameter determining the overall signal amplitude. We estimate the covariancemore » matrix of the mean pairwise momentum as a function of galaxy separation, using microwave sky simulations, jackknife evaluation, and bootstrap estimates. The most conservative simulation-based errors give signal-to-noise estimates between 3.6 and 4.1 for varying galaxy luminosity cuts. We discuss how the other error determinations can lead to higher signal-to-noise values, and consider the impact of several possible systematic errors. Estimates of the optical depth from the average thermal Sunyaev-Zel'dovich signal at the sample galaxy positions are broadly consistent with those obtained from the mean pairwise momentum signal.« less

Detection of the pairwise kinematic Sunyaev-Zel'dovich effect with BOSS DR11 and the Atacama Cosmology Telescope

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bernardis, F. De; Vavagiakis, E.M.; Niemack, M.D.

We present a new measurement of the kinematic Sunyaev-Zel'dovich effect using data from the Atacama Cosmology Telescope (ACT) and the Baryon Oscillation Spectroscopic Survey (BOSS). Using 600 square degrees of overlapping sky area, we evaluate the mean pairwise baryon momentum associated with the positions of 50,000 bright galaxies in the BOSS DR11 Large Scale Structure catalog. A non-zero signal arises from the large-scale motions of halos containing the sample galaxies. The data fits an analytical signal model well, with the optical depth to microwave photon scattering as a free parameter determining the overall signal amplitude. We estimate the covariance matrixmore » of the mean pairwise momentum as a function of galaxy separation, using microwave sky simulations, jackknife evaluation, and bootstrap estimates. The most conservative simulation-based errors give signal-to-noise estimates between 3.6 and 4.1 for varying galaxy luminosity cuts. We discuss how the other error determinations can lead to higher signal-to-noise values, and consider the impact of several possible systematic errors. Estimates of the optical depth from the average thermal Sunyaev-Zel'dovich signal at the sample galaxy positions are broadly consistent with those obtained from the mean pairwise momentum signal.« less

Detection of the Pairwise Kinematic Sunyaev-Zel'dovich Effect with BOSS DR11 and the Atacama Cosmology Telescope

NASA Technical Reports Server (NTRS)

De Bernardis, F.; Aiola, S.; Vavagiakis, E. M.; Battaglia, N.; Niemack, M. D.; Beall, J.; Becker, D. T.; Bond, J. R.; Calabrese, E.; Cho, H.;

Detection of the pairwise kinematic Sunyaev-Zel'dovich effect with BOSS DR11 and the Atacama Cosmology Telescope

NASA Astrophysics Data System (ADS)

De Bernardis, F.; Aiola, S.; Vavagiakis, E. M.; Battaglia, N.; Niemack, M. D.; Beall, J.; Becker, D. T.; Bond, J. R.; Calabrese, E.; Cho, H.; Coughlin, K.; Datta, R.; Devlin, M.; Dunkley, J.; Dunner, R.; Ferraro, S.; Fox, A.; Gallardo, P. A.; Halpern, M.; Hand, N.; Hasselfield, M.; Henderson, S. W.; Hill, J. C.; Hilton, G. C.; Hilton, M.; Hincks, A. D.; Hlozek, R.; Hubmayr, J.; Huffenberger, K.; Hughes, J. P.; Irwin, K. D.; Koopman, B. J.; Kosowsky, A.; Li, D.; Louis, T.; Lungu, M.; Madhavacheril, M. S.; Maurin, L.; McMahon, J.; Moodley, K.; Naess, S.; Nati, F.; Newburgh, L.; Nibarger, J. P.; Page, L. A.; Partridge, B.; Schaan, E.; Schmitt, B. L.; Sehgal, N.; Sievers, J.; Simon, S. M.; Spergel, D. N.; Staggs, S. T.; Stevens, J. R.; Thornton, R. J.; van Engelen, A.; Van Lanen, J.; Wollack, E. J.

2017-03-01

We present a new measurement of the kinematic Sunyaev-Zel'dovich effect using data from the Atacama Cosmology Telescope (ACT) and the Baryon Oscillation Spectroscopic Survey (BOSS). Using 600 square degrees of overlapping sky area, we evaluate the mean pairwise baryon momentum associated with the positions of 50,000 bright galaxies in the BOSS DR11 Large Scale Structure catalog. A non-zero signal arises from the large-scale motions of halos containing the sample galaxies. The data fits an analytical signal model well, with the optical depth to microwave photon scattering as a free parameter determining the overall signal amplitude. We estimate the covariance matrix of the mean pairwise momentum as a function of galaxy separation, using microwave sky simulations, jackknife evaluation, and bootstrap estimates. The most conservative simulation-based errors give signal-to-noise estimates between 3.6 and 4.1 for varying galaxy luminosity cuts. We discuss how the other error determinations can lead to higher signal-to-noise values, and consider the impact of several possible systematic errors. Estimates of the optical depth from the average thermal Sunyaev-Zel'dovich signal at the sample galaxy positions are broadly consistent with those obtained from the mean pairwise momentum signal.

Ensemble survival tree models to reveal pairwise interactions of variables with time-to-events outcomes in low-dimensional setting.

PubMed

Dazard, Jean-Eudes; Ishwaran, Hemant; Mehlotra, Rajeev; Weinberg, Aaron; Zimmerman, Peter

2018-02-17

Unraveling interactions among variables such as genetic, clinical, demographic and environmental factors is essential to understand the development of common and complex diseases. To increase the power to detect such variables interactions associated with clinical time-to-events outcomes, we borrowed established concepts from random survival forest (RSF) models. We introduce a novel RSF-based pairwise interaction estimator and derive a randomization method with bootstrap confidence intervals for inferring interaction significance. Using various linear and nonlinear time-to-events survival models in simulation studies, we first show the efficiency of our approach: true pairwise interaction-effects between variables are uncovered, while they may not be accompanied with their corresponding main-effects, and may not be detected by standard semi-parametric regression modeling and test statistics used in survival analysis. Moreover, using a RSF-based cross-validation scheme for generating prediction estimators, we show that informative predictors may be inferred. We applied our approach to an HIV cohort study recording key host gene polymorphisms and their association with HIV change of tropism or AIDS progression. Altogether, this shows how linear or nonlinear pairwise statistical interactions of variables may be efficiently detected with a predictive value in observational studies with time-to-event outcomes.

Detection of the pairwise kinematic Sunyaev-Zel'dovich effect with BOSS DR11 and the Atacama Cosmology Telescope

DOE PAGES

Bernardis, F. De; Aiola, S.; Vavagiakis, E. M.; ...

2017-03-07

Here, we present a new measurement of the kinematic Sunyaev-Zel'dovich effect using data from the Atacama Cosmology Telescope (ACT) and the Baryon Oscillation Spectroscopic Survey (BOSS). Using 600 square degrees of overlapping sky area, we evaluate the mean pairwise baryon momentum associated with the positions of 50,000 bright galaxies in the BOSS DR11 Large Scale Structure catalog. A non-zero signal arises from the large-scale motions of halos containing the sample galaxies. The data fits an analytical signal model well, with the optical depth to microwave photon scattering as a free parameter determining the overall signal amplitude. We estimate the covariancemore » matrix of the mean pairwise momentum as a function of galaxy separation, using microwave sky simulations, jackknife evaluation, and bootstrap estimates. The most conservative simulation-based errors give signal-to-noise estimates between 3.6 and 4.1 for varying galaxy luminosity cuts. We discuss how the other error determinations can lead to higher signal-to-noise values, and consider the impact of several possible systematic errors. Estimates of the optical depth from the average thermal Sunyaev-Zel'dovich signal at the sample galaxy positions are broadly consistent with those obtained from the mean pairwise momentum signal.« less

Effects of Brief Psychoeducational Program on Stigma in Malaysian Pre-clinical Medical Students: A Randomized Controlled Trial.

PubMed

Fernandez, Aaron; Tan, Kit-Aun; Knaak, Stephanie; Chew, Boon How; Ghazali, Sazlina Shariff

2016-12-01

If presented with serious mental illness (SMI), individuals' low help-seeking behaviors and poor adherence to treatment are associated with negative stereotypes and attitudes of healthcare providers. In this study, we examined the effects of a brief psychoeducational program on reducing stigma in pre-clinical medical students. One hundred and two pre-clinical medical students (20-23 years old) were randomly assigned to face-to-face contact + educational lecture (n = 51) condition or video-based contact + educational lecture (n = 51) condition. Measures of pre-clinical medical students' mental illness-related stigma using the Opening Minds Stigma Scale for Health Care Providers (OMS-HC) were administered at pre-, post-treatment, and 1-month follow-up. A 2 (condition: face-to-face contact + educational lecture, video-based contact + educational lecture) by 3 (time: pre-treatment, post-treatment, and 1-month follow-up) mixed model MANOVA was conducted on the Attitudes, Disclosure and Help-Seeking, and Social Distance OMS-HC subscales. Participants' scores on all subscales changed significantly across time, regardless of conditions. To determine how participants' scores changed significantly over time on each subscale, Bonferroni follow-up comparisons were performed to access pairwise differences for the main effect of time. Specifically, pairwise comparisons produced a significant reduction in Social Distance subscale between pre-treatment and post-treatment and between pre-treatment and 1-month follow-up, and a significant increase between post-treatment and 1-month follow-up, regardless of conditions. With respect to the Attitudes and Disclosure and Help-Seeking subscales, pairwise comparisons produced a significant reduction in scores between pre-treatment and post-treatment and a significant increase between post-treatment and 1-month follow-up. Our findings provide additional evidence that educational lecture on mental illness, coupled with either face-to-face contact or video-based contact, is predictive of positive outcomes in anti-stigma programs targeting future healthcare providers.

Kin assortment in juvenile shoals in wild guppy populations.

PubMed

Piyapong, C; Butlin, R K; Faria, J J; Scruton, K J; Wang, J; Krause, J

2011-05-01

Grouping provides many potential benefits to individuals in terms of foraging and anti-predator protection. However, it has been suggested that individuals could gain additional benefits in terms of indirect fitness by grouping with kin. Surprisingly, the genetic composition of wild fish shoals and the importance of kin-associated shoaling remain poorly understood. The Trinidadian guppy (Poecilia reticulata) has life history traits that might promote kin structure of shoals such as internal fertilisation and small brood size in contrast to many other fish species. Even though previous studies did not find any indication of kin structure in shoals of adult guppies, it is possible that related juveniles remain together in shoals, partly because of lower mobility and because the advantages of kin association may change with age. Using 10 microsatellite markers, we conducted a genetic analysis on 40 shoals from four populations. Pair-wise relatedness was inferred using a modified version of the software package COLONY and permutation tests were conducted to test the hypothesis that kin occur together in juvenile shoals more often than expected by chance. The frequency of sib dyads among juveniles within shoals was significantly larger than that between shoals in two high predation populations but not in two low predation populations. This finding contributes to the understanding of factors underlying shoal composition and highlights the potential of recent methodological advances for detecting such relationships.

Experimental and theoretical study of the electronic spectrum of the BAr2 complex: Transition to the excited valence B(2s2p2 2D) state

NASA Astrophysics Data System (ADS)

Krumrine, Jennifer R.; Alexander, Millard H.; Yang, Xin; Dagdigian, Paul J.

2000-03-01

The 2s2p22D←2s22p 2P valence transition in the BAr2 cluster is investigated in a collaborative experimental and theoretical study. Laser fluorescence excitation spectra of a supersonic expansion of B atoms entrained in Ar at high source backing pressures display several features not assignable to the BAr complex. Resonance fluorescence is not observed, but instead emission from the lower 3s state. Size-selected fluorescence depletion spectra show that these features in the excitation spectrum are primarily due to the BAr2 complex. This electronic transition within BAr2 is modeled theoretically, similarly to our earlier study of the 3s←2p transition [M. H. Alexander et al., J. Chem. Phys. 106, 6320 (1997)]. The excited potential energy surfaces of the fivefold degenerate B(2s2p22D) state within the ternary complex are computed in a pairwise-additive model employing diatomic BAr potential energy curves which reproduce our previous experimental observations on the electronic states emanating from the B(2D)+Ar asymptote. The simulated absorption spectrum reproduces reasonably well the observed fluorescence depletion spectrum. The theoretical model lends insight into the energetics of the approach of B to multiple Ar atoms, and how the orientation of B p-orbitals governs the stability of the complex.

Structured prediction models for RNN based sequence labeling in clinical text.

PubMed

Jagannatha, Abhyuday N; Yu, Hong

2016-11-01

Sequence labeling is a widely used method for named entity recognition and information extraction from unstructured natural language data. In clinical domain one major application of sequence labeling involves extraction of medical entities such as medication, indication, and side-effects from Electronic Health Record narratives. Sequence labeling in this domain, presents its own set of challenges and objectives. In this work we experimented with various CRF based structured learning models with Recurrent Neural Networks. We extend the previously studied LSTM-CRF models with explicit modeling of pairwise potentials. We also propose an approximate version of skip-chain CRF inference with RNN potentials. We use these methodologies for structured prediction in order to improve the exact phrase detection of various medical entities.

Structured prediction models for RNN based sequence labeling in clinical text

PubMed Central

Jagannatha, Abhyuday N; Yu, Hong

2016-01-01

Sequence labeling is a widely used method for named entity recognition and information extraction from unstructured natural language data. In clinical domain one major application of sequence labeling involves extraction of medical entities such as medication, indication, and side-effects from Electronic Health Record narratives. Sequence labeling in this domain, presents its own set of challenges and objectives. In this work we experimented with various CRF based structured learning models with Recurrent Neural Networks. We extend the previously studied LSTM-CRF models with explicit modeling of pairwise potentials. We also propose an approximate version of skip-chain CRF inference with RNN potentials. We use these methodologies1 for structured prediction in order to improve the exact phrase detection of various medical entities. PMID:28004040

Probabilistic visual and electromagnetic data fusion for robust drift-free sequential mosaicking: application to fetoscopy

PubMed Central

Tella-Amo, Marcel; Peter, Loic; Shakir, Dzhoshkun I.; Deprest, Jan; Iglesias, Juan Eugenio; Ourselin, Sebastien

2018-01-01

Abstract. The most effective treatment for twin-to-twin transfusion syndrome is laser photocoagulation of the shared vascular anastomoses in the placenta. Vascular connections are extremely challenging to locate due to their caliber and the reduced field-of-view of the fetoscope. Therefore, mosaicking techniques are beneficial to expand the scene, facilitate navigation, and allow vessel photocoagulation decision-making. Local vision-based mosaicking algorithms inherently drift over time due to the use of pairwise transformations. We propose the use of an electromagnetic tracker (EMT) sensor mounted at the tip of the fetoscope to obtain camera pose measurements, which we incorporate into a probabilistic framework with frame-to-frame visual information to achieve globally consistent sequential mosaics. We parametrize the problem in terms of plane and camera poses constrained by EMT measurements to enforce global consistency while leveraging pairwise image relationships in a sequential fashion through the use of local bundle adjustment. We show that our approach is drift-free and performs similarly to state-of-the-art global alignment techniques like bundle adjustment albeit with much less computational burden. Additionally, we propose a version of bundle adjustment that uses EMT information. We demonstrate the robustness to EMT noise and loss of visual information and evaluate mosaics for synthetic, phantom-based and ex vivo datasets. PMID:29487889

Kernel machine methods for integrative analysis of genome-wide methylation and genotyping studies.

PubMed

Zhao, Ni; Zhan, Xiang; Huang, Yen-Tsung; Almli, Lynn M; Smith, Alicia; Epstein, Michael P; Conneely, Karen; Wu, Michael C

2018-03-01

Many large GWAS consortia are expanding to simultaneously examine the joint role of DNA methylation in addition to genotype in the same subjects. However, integrating information from both data types is challenging. In this paper, we propose a composite kernel machine regression model to test the joint epigenetic and genetic effect. Our approach works at the gene level, which allows for a common unit of analysis across different data types. The model compares the pairwise similarities in the phenotype to the pairwise similarities in the genotype and methylation values; and high correspondence is suggestive of association. A composite kernel is constructed to measure the similarities in the genotype and methylation values between pairs of samples. We demonstrate through simulations and real data applications that the proposed approach can correctly control type I error, and is more robust and powerful than using only the genotype or methylation data in detecting trait-associated genes. We applied our method to investigate the genetic and epigenetic regulation of gene expression in response to stressful life events using data that are collected from the Grady Trauma Project. Within the kernel machine testing framework, our methods allow for heterogeneity in effect sizes, nonlinear, and interactive effects, as well as rapid P-value computation. © 2017 WILEY PERIODICALS, INC.

Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional.

PubMed

Agrawal, Piyush; Tkatchenko, Alexandre; Kronik, Leeor

2013-08-13

We propose a nonempirical, pair-wise or many-body dispersion-corrected, optimally tuned range-separated hybrid functional. This functional retains the advantages of the optimal-tuning approach in the prediction of the electronic structure. At the same time, it gains accuracy in the prediction of binding energies for dispersively bound systems, as demonstrated on the S22 and S66 benchmark sets of weakly bound dimers.

Pairwise Classifier Ensemble with Adaptive Sub-Classifiers for fMRI Pattern Analysis.

PubMed

Kim, Eunwoo; Park, HyunWook

2017-02-01

The multi-voxel pattern analysis technique is applied to fMRI data for classification of high-level brain functions using pattern information distributed over multiple voxels. In this paper, we propose a classifier ensemble for multiclass classification in fMRI analysis, exploiting the fact that specific neighboring voxels can contain spatial pattern information. The proposed method converts the multiclass classification to a pairwise classifier ensemble, and each pairwise classifier consists of multiple sub-classifiers using an adaptive feature set for each class-pair. Simulated and real fMRI data were used to verify the proposed method. Intra- and inter-subject analyses were performed to compare the proposed method with several well-known classifiers, including single and ensemble classifiers. The comparison results showed that the proposed method can be generally applied to multiclass classification in both simulations and real fMRI analyses.

A composite likelihood approach for spatially correlated survival data

PubMed Central

Paik, Jane; Ying, Zhiliang

2013-01-01

The aim of this paper is to provide a composite likelihood approach to handle spatially correlated survival data using pairwise joint distributions. With e-commerce data, a recent question of interest in marketing research has been to describe spatially clustered purchasing behavior and to assess whether geographic distance is the appropriate metric to describe purchasing dependence. We present a model for the dependence structure of time-to-event data subject to spatial dependence to characterize purchasing behavior from the motivating example from e-commerce data. We assume the Farlie-Gumbel-Morgenstern (FGM) distribution and then model the dependence parameter as a function of geographic and demographic pairwise distances. For estimation of the dependence parameters, we present pairwise composite likelihood equations. We prove that the resulting estimators exhibit key properties of consistency and asymptotic normality under certain regularity conditions in the increasing-domain framework of spatial asymptotic theory. PMID:24223450

Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leimkuhler, Benedict, E-mail: b.leimkuhler@ed.ac.uk; Shang, Xiaocheng, E-mail: x.shang@brown.edu

2016-11-01

We examine the formulation and numerical treatment of dissipative particle dynamics (DPD) and momentum-conserving molecular dynamics. We show that it is possible to improve both the accuracy and the stability of DPD by employing a pairwise adaptive Langevin thermostat that precisely matches the dynamical characteristics of DPD simulations (e.g., autocorrelation functions) while automatically correcting thermodynamic averages using a negative feedback loop. In the low friction regime, it is possible to replace DPD by a simpler momentum-conserving variant of the Nosé–Hoover–Langevin method based on thermostatting only pairwise interactions; we show that this method has an extra order of accuracy for anmore » important class of observables (a superconvergence result), while also allowing larger timesteps than alternatives. All the methods mentioned in the article are easily implemented. Numerical experiments are performed in both equilibrium and nonequilibrium settings; using Lees–Edwards boundary conditions to induce shear flow.« less

Pairwise Interaction Extended Point-Particle (PIEP) model for multiphase jets and sedimenting particles

NASA Astrophysics Data System (ADS)

Liu, Kai; Balachandar, S.

2017-11-01

We perform a series of Euler-Lagrange direct numerical simulations (DNS) for multiphase jets and sedimenting particles. The forces the flow exerts on the particles in these two-way coupled simulations are computed using the Basset-Bousinesq-Oseen (BBO) equations. These forces do not explicitly account for particle-particle interactions, even though such pairwise interactions induced by the perturbations from neighboring particles may be important especially when the particle volume fraction is high. Such effects have been largely unaddressed in the literature. Here, we implement the Pairwise Interaction Extended Point-Particle (PIEP) model to simulate the effect of neighboring particle pairs. A simple collision model is also applied to avoid unphysical overlapping of solid spherical particles. The simulation results indicate that the PIEP model provides a more elaborative and complicated movement of the dispersed phase (droplets and particles). Office of Naval Research (ONR) Multidisciplinary University Research Initiative (MURI) project N00014-16-1-2617.

GetReal in network meta-analysis: a review of the methodology.

PubMed

Efthimiou, Orestis; Debray, Thomas P A; van Valkenhoef, Gert; Trelle, Sven; Panayidou, Klea; Moons, Karel G M; Reitsma, Johannes B; Shang, Aijing; Salanti, Georgia

2016-09-01

Pairwise meta-analysis is an established statistical tool for synthesizing evidence from multiple trials, but it is informative only about the relative efficacy of two specific interventions. The usefulness of pairwise meta-analysis is thus limited in real-life medical practice, where many competing interventions may be available for a certain condition and studies informing some of the pairwise comparisons may be lacking. This commonly encountered scenario has led to the development of network meta-analysis (NMA). In the last decade, several applications, methodological developments, and empirical studies in NMA have been published, and the area is thriving as its relevance to public health is increasingly recognized. This article presents a review of the relevant literature on NMA methodology aiming to pinpoint the developments that have appeared in the field. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

A composite likelihood approach for spatially correlated survival data.

PubMed

Paik, Jane; Ying, Zhiliang

2013-01-01

The aim of this paper is to provide a composite likelihood approach to handle spatially correlated survival data using pairwise joint distributions. With e-commerce data, a recent question of interest in marketing research has been to describe spatially clustered purchasing behavior and to assess whether geographic distance is the appropriate metric to describe purchasing dependence. We present a model for the dependence structure of time-to-event data subject to spatial dependence to characterize purchasing behavior from the motivating example from e-commerce data. We assume the Farlie-Gumbel-Morgenstern (FGM) distribution and then model the dependence parameter as a function of geographic and demographic pairwise distances. For estimation of the dependence parameters, we present pairwise composite likelihood equations. We prove that the resulting estimators exhibit key properties of consistency and asymptotic normality under certain regularity conditions in the increasing-domain framework of spatial asymptotic theory.

Using structural equation modeling for network meta-analysis.

PubMed

Tu, Yu-Kang; Wu, Yun-Chun

2017-07-14

Network meta-analysis overcomes the limitations of traditional pair-wise meta-analysis by incorporating all available evidence into a general statistical framework for simultaneous comparisons of several treatments. Currently, network meta-analyses are undertaken either within the Bayesian hierarchical linear models or frequentist generalized linear mixed models. Structural equation modeling (SEM) is a statistical method originally developed for modeling causal relations among observed and latent variables. As random effect is explicitly modeled as a latent variable in SEM, it is very flexible for analysts to specify complex random effect structure and to make linear and nonlinear constraints on parameters. The aim of this article is to show how to undertake a network meta-analysis within the statistical framework of SEM. We used an example dataset to demonstrate the standard fixed and random effect network meta-analysis models can be easily implemented in SEM. It contains results of 26 studies that directly compared three treatment groups A, B and C for prevention of first bleeding in patients with liver cirrhosis. We also showed that a new approach to network meta-analysis based on the technique of unrestricted weighted least squares (UWLS) method can also be undertaken using SEM. For both the fixed and random effect network meta-analysis, SEM yielded similar coefficients and confidence intervals to those reported in the previous literature. The point estimates of two UWLS models were identical to those in the fixed effect model but the confidence intervals were greater. This is consistent with results from the traditional pairwise meta-analyses. Comparing to UWLS model with common variance adjusted factor, UWLS model with unique variance adjusted factor has greater confidence intervals when the heterogeneity was larger in the pairwise comparison. The UWLS model with unique variance adjusted factor reflects the difference in heterogeneity within each comparison. SEM provides a very flexible framework for univariate and multivariate meta-analysis, and its potential as a powerful tool for advanced meta-analysis is still to be explored.

A second order thermodynamic perturbation theory for hydrogen bond cooperativity in water

NASA Astrophysics Data System (ADS)

Marshall, Bennett D.

2017-05-01

It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Equations of state developed from statistical mechanics typically assume pairwise additivity, meaning they cannot account for these 3-body and higher cooperative effects. In this paper, we extend a second order thermodynamic perturbation theory to correct for hydrogen bond cooperativity in 4 site water. We demonstrate that the theory predicts hydrogen bonding structure consistent spectroscopy, neutron diffraction, and molecular simulation data. Finally, we implement the approach into a general equation of state for water.

Crystal structure of 2-oxopyrrolidin-3-yl 4-(2-phenyl-diazen-1-yl)benzoate.

PubMed

Elkin, Igor; Maris, Thierry; Melkoumov, Alexandre; Hildgen, Patrice; Banquy, Xavier; Leclair, Grégoire; Barrett, Christopher

2018-04-01

In the title compound, C 17 H 15 N 3 O 3 , the plane of the pyrrolidone ring is inclined at an angle of 59.791 (2)° to that of the azo-benzene segment, which adopts a configuration close to planar. In the crystal, mol-ecules are oriented pairwise by (2-oxopyrrolidin-3-yl)-oxy moieties at an angle of 76.257 (3)°, linked by hydrogen bonds and π-stacking inter-actions, forming zigzag supra-molecular chains parallel to [010] further linked via additional C-H⋯π inter-actions.

Microstructural Dynamics and Rheology of Suspensions of Rigid Fibers

NASA Astrophysics Data System (ADS)

Butler, Jason E.; Snook, Braden

2018-01-01

The dynamics and rheology of suspensions of rigid, non-Brownian fibers in Newtonian fluids are reviewed. Experiments, theories, and computer simulations are considered, with an emphasis on suspensions at semidilute and concentrated conditions. In these suspensions, interactions between the particles strongly influence the microstructure and rheological properties of the suspension. The interactions can arise from hydrodynamic disturbances, giving multibody interactions at long ranges and pairwise lubrication forces over short distances. For concentrated suspensions, additional interactions due to excluded volume (contacts) and adhesive forces are addressed. The relative importance of the various interactions as a function of fiber concentration is assessed.

Actuator placement for active sound and vibration control of cylinders

NASA Technical Reports Server (NTRS)

Kincaid, Rex K.

1995-01-01

Active structural acoustic control is a method in which the control inputs (used to reduce interior noise) are applied directly to a vibrating structural acoustic system. The control concept modeled in this work is the application of in-plane force inputs to piezoceramic patches bonded to the wall of a vibrating cylinder. The cylinder is excited by an exterior noise source -- an acoustic monopole -- located near the outside of the cylinder wall. The goal is to determine the force inputs and sites for the piezoelectric actuators so that (1) the interior noise is effectively damped; (2) the level of vibration of the cylinder shell is not increased; and (3) the power requirements needed to drive the actuators are not excessive. We studied external monopole excitations at two frequencies. A cylinder resonance of 100 Hz, where the interior acoustic field is driven in multiple, off-resonance cylinder cavity modes, and a cylinder resonance of 200 Hz are characterized by both near and off-resonance cylinder vibration modes which couple effectively with a single, dominant, low-order acoustic cavity mode at resonance. Previous work has focused almost exclusively on meeting objective (1) and solving a complex least-squares problem to arrive at an optimal force vector for a given set of actuator sites. In addition, it has been noted that when the cavity mode couples with cylinder vibration modes (our 200 Hz case) control spillover may occur in higher order cylinder shell vibrational modes. How to determine the best set of actuator sites to meet objectives (1)-(3) is the main contribution of our research effort. The selection of the best set of actuator sites from a set of potential sites is done via two metaheuristics -- simulated annealing and tabu search. Each of these metaheuristics partitions the set of potential actuator sites into two disjoint sets: those that are selected to control the noise (on) and those that are not (off). Next, each metaheuristic attempts to improve this initial solution by calculating the change in the objective value when one selected actuator site is turned off and one actuator site that previously was not selected is turned on. All such pairwise exchanges are performed and the exchange that improves the objective the most is made. Eventually the search is unable to improve the objective value and a local optimum (with respect to pairwise exchanges) is reached. Both simulated annealing and tabu search provide mechanisms to escape local optima and allow the search to continue until (hopefully) a global optimum is found. Our experiments with the 100 Hz and 200 Hz cases confirm that both metaheuristics are able to uncover better solutions than those selected based upon engineering judgement alone. In addition, the high quality solutions generated by these metaheuristics, when minimizing interior noise, do not further excite the cylinder shell. Thus, we are able to meet objective (2) without imposing an additional constraint or forming a multiobjective performance measure. An additional observation is that in many cases the amplitude and phase values for several chosen actuator sites were nearly identical. This natural grouping means that fewer control channels are needed and the resulting control system is simpler. Currently no power requirements have been set, so objective (3) cannot be addressed. A set of experiments is planned with a laboratory test article (a cylinder). For these experiments the transfer matrices will be generated experimentally. It is hoped that the predicted performance of the best actuator sites found by our metaheuristics will correlate well with the measured performance.

Relative importance of evolutionary dynamics depends on the composition of microbial predator-prey community.

PubMed

Friman, Ville-Petri; Dupont, Alessandra; Bass, David; Murrell, David J; Bell, Thomas

2016-06-01

Community dynamics are often studied in subsets of pairwise interactions. Scaling pairwise interactions back to the community level is, however, problematic because one given interaction might not reflect ecological and evolutionary outcomes of other functionally similar species interactions or capture the emergent eco-evolutionary dynamics arising only in more complex communities. Here we studied this experimentally by exposing Pseudomonas fluorescens SBW25 prey bacterium to four different protist predators (Tetrahymena pyriformis, Tetrahymena vorax, Chilomonas paramecium and Acanthamoeba polyphaga) in all possible single-predator, two-predator and four-predator communities for hundreds of prey generations covering both ecological and evolutionary timescales. We found that only T. pyriformis selected for prey defence in single-predator communities. Although T. pyriformis selection was constrained in the presence of the intraguild predator, T. vorax, T. pyriformis selection led to evolution of specialised prey defence strategies in the presence of C. paramecium or A. polyphaga. At the ecological level, adapted prey populations were phenotypically more diverse, less stable and less productive compared with non-adapted prey populations. These results suggest that predator community composition affects the relative importance of ecological and evolutionary processes and can crucially determine when rapid evolution has the potential to change ecological properties of microbial communities.

Relative importance of evolutionary dynamics depends on the composition of microbial predator–prey community

PubMed Central

Friman, Ville-Petri; Dupont, Alessandra; Bass, David; Murrell, David J; Bell, Thomas

2016-01-01

Community dynamics are often studied in subsets of pairwise interactions. Scaling pairwise interactions back to the community level is, however, problematic because one given interaction might not reflect ecological and evolutionary outcomes of other functionally similar species interactions or capture the emergent eco-evolutionary dynamics arising only in more complex communities. Here we studied this experimentally by exposing Pseudomonas fluorescens SBW25 prey bacterium to four different protist predators (Tetrahymena pyriformis, Tetrahymena vorax, Chilomonas paramecium and Acanthamoeba polyphaga) in all possible single-predator, two-predator and four-predator communities for hundreds of prey generations covering both ecological and evolutionary timescales. We found that only T. pyriformis selected for prey defence in single-predator communities. Although T. pyriformis selection was constrained in the presence of the intraguild predator, T. vorax, T. pyriformis selection led to evolution of specialised prey defence strategies in the presence of C. paramecium or A. polyphaga. At the ecological level, adapted prey populations were phenotypically more diverse, less stable and less productive compared with non-adapted prey populations. These results suggest that predator community composition affects the relative importance of ecological and evolutionary processes and can crucially determine when rapid evolution has the potential to change ecological properties of microbial communities. PMID:26684728

Arterial input function derived from pairwise correlations between PET-image voxels.

PubMed

Schain, Martin; Benjaminsson, Simon; Varnäs, Katarina; Forsberg, Anton; Halldin, Christer; Lansner, Anders; Farde, Lars; Varrone, Andrea

2013-07-01

A metabolite corrected arterial input function is a prerequisite for quantification of positron emission tomography (PET) data by compartmental analysis. This quantitative approach is also necessary for radioligands without suitable reference regions in brain. The measurement is laborious and requires cannulation of a peripheral artery, a procedure that can be associated with patient discomfort and potential adverse events. A non invasive procedure for obtaining the arterial input function is thus preferable. In this study, we present a novel method to obtain image-derived input functions (IDIFs). The method is based on calculation of the Pearson correlation coefficient between the time-activity curves of voxel pairs in the PET image to localize voxels displaying blood-like behavior. The method was evaluated using data obtained in human studies with the radioligands [(11)C]flumazenil and [(11)C]AZ10419369, and its performance was compared with three previously published methods. The distribution volumes (VT) obtained using IDIFs were compared with those obtained using traditional arterial measurements. Overall, the agreement in VT was good (∼3% difference) for input functions obtained using the pairwise correlation approach. This approach performed similarly or even better than the other methods, and could be considered in applied clinical studies. Applications to other radioligands are needed for further verification.

Comparisons of false negative rates from a trend test alone and from a trend test jointly with a control-high groups pairwise test in the determination of the carcinogenicity of new drugs.

PubMed

Lin, Karl K; Rahman, Mohammad A

2018-05-21

Interest has been expressed in using a joint test procedure that requires that the results of both a trend test and a pairwise comparison test between the control and the high groups be statistically significant simultaneously at the levels of significance recommended in the FDA 2001 draft guidance for industry document for the separate tests in order for the drug effect on the development of an individual tumor type to be considered as statistically significant. Results of our simulation studies show that there is a serious consequence of large inflations of the false negative rate through large decreases of false positive rate in the use of the above joint test procedure in the final interpretation of the carcinogenicity potential of a new drug if the levels of significance recommended for separate tests are used. The inflation can be as high as 204.5% of the false negative rate when the trend test alone is required to test if the effect is statistically significant. To correct the problem, new sets of levels of significance have also been developed for those who want to use the joint test in reviews of carcinogenicity studies.

AlignMe—a membrane protein sequence alignment web server

PubMed Central

Stamm, Marcus; Staritzbichler, René; Khafizov, Kamil; Forrest, Lucy R.

2014-01-01

We present a web server for pair-wise alignment of membrane protein sequences, using the program AlignMe. The server makes available two operational modes of AlignMe: (i) sequence to sequence alignment, taking two sequences in fasta format as input, combining information about each sequence from multiple sources and producing a pair-wise alignment (PW mode); and (ii) alignment of two multiple sequence alignments to create family-averaged hydropathy profile alignments (HP mode). For the PW sequence alignment mode, four different optimized parameter sets are provided, each suited to pairs of sequences with a specific similarity level. These settings utilize different types of inputs: (position-specific) substitution matrices, secondary structure predictions and transmembrane propensities from transmembrane predictions or hydrophobicity scales. In the second (HP) mode, each input multiple sequence alignment is converted into a hydrophobicity profile averaged over the provided set of sequence homologs; the two profiles are then aligned. The HP mode enables qualitative comparison of transmembrane topologies (and therefore potentially of 3D folds) of two membrane proteins, which can be useful if the proteins have low sequence similarity. In summary, the AlignMe web server provides user-friendly access to a set of tools for analysis and comparison of membrane protein sequences. Access is available at http://www.bioinfo.mpg.de/AlignMe PMID:24753425

Comparative Performance of Reagents and Platforms for Quantitation of Cytomegalovirus DNA by Digital PCR

PubMed Central

Gu, Z.; Sam, S. S.; Sun, Y.; Tang, L.; Pounds, S.; Caliendo, A. M.

2016-01-01

A potential benefit of digital PCR is a reduction in result variability across assays and platforms. Three sets of PCR reagents were tested on two digital PCR systems (Bio-Rad and RainDance), using three different sets of PCR reagents for quantitation of cytomegalovirus (CMV). Both commercial quantitative viral standards and 16 patient samples (n = 16) were tested. Quantitative accuracy (compared to nominal values) and variability were determined based on viral standard testing results. Quantitative correlation and variability were assessed with pairwise comparisons across all reagent-platform combinations for clinical plasma sample results. The three reagent sets, when used to assay quantitative standards on the Bio-Rad system, all showed a high degree of accuracy, low variability, and close agreement with one another. When used on the RainDance system, one of the three reagent sets appeared to have a much better correlation to nominal values than did the other two. Quantitative results for patient samples showed good correlation in most pairwise comparisons, with some showing poorer correlations when testing samples with low viral loads. Digital PCR is a robust method for measuring CMV viral load. Some degree of result variation may be seen, depending on platform and reagents used; this variation appears to be greater in samples with low viral load values. PMID:27535685

Quantum Spin Dynamics with Pairwise-Tunable, Long-Range Interactions

DTIC Science & Technology

2016-08-05

rection of the arrows. Dashed (dotted) lines mark the NNN hopping terms (coefficients ±t2). NNNN long -range hopping along curved lines are included to...Quantum spin dynamics with pairwise-tunable, long -range interactions C.-L. Hunga,b,1,2, Alejandro González-Tudelac,1,2, J. Ignacio Ciracc, and H. J...atoms) that interact by way of a variety of processes, such as atomic collisions. Such pro- cesses typically lead to short -range, nearest-neighbor

Exploring the roles of cannot-link constraint in community detection via Multi-variance Mixed Gaussian Generative Model.

PubMed

Yang, Liang; Ge, Meng; Jin, Di; He, Dongxiao; Fu, Huazhu; Wang, Jing; Cao, Xiaochun

2017-01-01

Due to the demand for performance improvement and the existence of prior information, semi-supervised community detection with pairwise constraints becomes a hot topic. Most existing methods have been successfully encoding the must-link constraints, but neglect the opposite ones, i.e., the cannot-link constraints, which can force the exclusion between nodes. In this paper, we are interested in understanding the role of cannot-link constraints and effectively encoding pairwise constraints. Towards these goals, we define an integral generative process jointly considering the network topology, must-link and cannot-link constraints. We propose to characterize this process as a Multi-variance Mixed Gaussian Generative (MMGG) Model to address diverse degrees of confidences that exist in network topology and pairwise constraints and formulate it as a weighted nonnegative matrix factorization problem. The experiments on artificial and real-world networks not only illustrate the superiority of our proposed MMGG, but also, most importantly, reveal the roles of pairwise constraints. That is, though the must-link is more important than cannot-link when either of them is available, both must-link and cannot-link are equally important when both of them are available. To the best of our knowledge, this is the first work on discovering and exploring the importance of cannot-link constraints in semi-supervised community detection.

Exploring the roles of cannot-link constraint in community detection via Multi-variance Mixed Gaussian Generative Model

PubMed Central

Ge, Meng; Jin, Di; He, Dongxiao; Fu, Huazhu; Wang, Jing; Cao, Xiaochun

2017-01-01

Due to the demand for performance improvement and the existence of prior information, semi-supervised community detection with pairwise constraints becomes a hot topic. Most existing methods have been successfully encoding the must-link constraints, but neglect the opposite ones, i.e., the cannot-link constraints, which can force the exclusion between nodes. In this paper, we are interested in understanding the role of cannot-link constraints and effectively encoding pairwise constraints. Towards these goals, we define an integral generative process jointly considering the network topology, must-link and cannot-link constraints. We propose to characterize this process as a Multi-variance Mixed Gaussian Generative (MMGG) Model to address diverse degrees of confidences that exist in network topology and pairwise constraints and formulate it as a weighted nonnegative matrix factorization problem. The experiments on artificial and real-world networks not only illustrate the superiority of our proposed MMGG, but also, most importantly, reveal the roles of pairwise constraints. That is, though the must-link is more important than cannot-link when either of them is available, both must-link and cannot-link are equally important when both of them are available. To the best of our knowledge, this is the first work on discovering and exploring the importance of cannot-link constraints in semi-supervised community detection. PMID:28678864

[Influence of autoclave sterilization on dimensional stability and detail reproduction of 5 additional silicone impression materials].

PubMed

Xu, Tong-kai; Sun, Zhi-hui; Jiang, Yong

2012-03-01

To evaluate the dimensional stability and detail reproduction of five additional silicone impression materials after autoclave sterilization. Impressions were made on the ISO 4823 standard mold containing several marking lines, in five kinds of additional silicone. All the impressions were sterilized by high temperature and pressure (135 °C, 212.8 kPa) for 25 min. Linear measurements of pre-sterilization and post-sterilization were made with a measuring microscope. Statistical analysis utilized single-factor analysis with pair-wise comparison of mean values when appropriate. Hypothesis testing was conducted at alpha = 0.05. No significant difference was found between the pre-sterilization and post-sterilization conditions for all locations, and all the absolute valuse of linear rate of change less than 8%. All the sterilization by the autoclave did not affect the surfuce detail reproduction of the 5 impression materials. The dimensional stability and detail reproduction of the five additional silicone impression materials in the study was unaffected by autoclave sterilization.

Role for the M1 Muscarinic Acetylcholine Receptor in Top-Down Cognitive Processing Using a Touchscreen Visual Discrimination Task in Mice.

PubMed

Gould, R W; Dencker, D; Grannan, M; Bubser, M; Zhan, X; Wess, J; Xiang, Z; Locuson, C; Lindsley, C W; Conn, P J; Jones, C K

2015-10-21

The M1 muscarinic acetylcholine receptor (mAChR) subtype has been implicated in the underlying mechanisms of learning and memory and represents an important potential pharmacotherapeutic target for the cognitive impairments observed in neuropsychiatric disorders such as schizophrenia. Patients with schizophrenia show impairments in top-down processing involving conflict between sensory-driven and goal-oriented processes that can be modeled in preclinical studies using touchscreen-based cognition tasks. The present studies used a touchscreen visual pairwise discrimination task in which mice discriminated between a less salient and a more salient stimulus to assess the influence of the M1 mAChR on top-down processing. M1 mAChR knockout (M1 KO) mice showed a slower rate of learning, evidenced by slower increases in accuracy over 12 consecutive days, and required more days to acquire (achieve 80% accuracy) this discrimination task compared to wild-type mice. In addition, the M1 positive allosteric modulator BQCA enhanced the rate of learning this discrimination in wild-type, but not in M1 KO, mice when BQCA was administered daily prior to testing over 12 consecutive days. Importantly, in discriminations between stimuli of equal salience, M1 KO mice did not show impaired acquisition and BQCA did not affect the rate of learning or acquisition in wild-type mice. These studies are the first to demonstrate performance deficits in M1 KO mice using touchscreen cognitive assessments and enhanced rate of learning and acquisition in wild-type mice through M1 mAChR potentiation when the touchscreen discrimination task involves top-down processing. Taken together, these findings provide further support for M1 potentiation as a potential treatment for the cognitive symptoms associated with schizophrenia.

Many-Body Interactions in Ice

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pham, C. Huy; Reddy, Sandeep K.; Chen, Karl

Many-body effects in ice are investigated through a systematic analysis of the lattice energies of several proton ordered and disordered phases, which are calculated with different flexible water models, ranging from pairwise additive (q-TIP4P/F) to polarizable (TTM3-F and AMOE-BA BA) and explicit many-body (MB-pol) potential energy functions. Comparisons with available experimental and diffusion Monte Carlo data emphasize the importance of an accurate description of the individual terms of the many-body expansion of the interaction energy between water molecules for the correct prediction of the energy ordering of the ice phases. Further analysis of the MB-pol results, in terms of fundamentalmore » energy contributions, demonstrates that the differences in lattice energies between different ice phases are sensitively dependent on the subtle balance between short-range two-body and three-body interactions, many-body induction, and dispersion energy. Here, by correctly reproducing many-body effects at both short range and long range, it is found that MB-pol accurately predicts the energetics of different ice phases, which provides further support for the accuracy of MB-pol in representing the properties of water from the gas to the condensed phase.« less

Three-dimensional forward modeling of DC resistivity using the aggregation-based algebraic multigrid method

NASA Astrophysics Data System (ADS)

Chen, Hui; Deng, Ju-Zhi; Yin, Min; Yin, Chang-Chun; Tang, Wen-Wu

2017-03-01

To speed up three-dimensional (3D) DC resistivity modeling, we present a new multigrid method, the aggregation-based algebraic multigrid method (AGMG). We first discretize the differential equation of the secondary potential field with mixed boundary conditions by using a seven-point finite-difference method to obtain a large sparse system of linear equations. Then, we introduce the theory behind the pairwise aggregation algorithms for AGMG and use the conjugate-gradient method with the V-cycle AGMG preconditioner (AGMG-CG) to solve the linear equations. We use typical geoelectrical models to test the proposed AGMG-CG method and compare the results with analytical solutions and the 3DDCXH algorithm for 3D DC modeling (3DDCXH). In addition, we apply the AGMG-CG method to different grid sizes and geoelectrical models and compare it to different iterative methods, such as ILU-BICGSTAB, ILU-GCR, and SSOR-CG. The AGMG-CG method yields nearly linearly decreasing errors, whereas the number of iterations increases slowly with increasing grid size. The AGMG-CG method is precise and converges fast, and thus can improve the computational efficiency in forward modeling of three-dimensional DC resistivity.

Many-Body Interactions in Ice

DOE PAGES

Pham, C. Huy; Reddy, Sandeep K.; Chen, Karl; ...

2017-02-28

Many-body effects in ice are investigated through a systematic analysis of the lattice energies of several proton ordered and disordered phases, which are calculated with different flexible water models, ranging from pairwise additive (q-TIP4P/F) to polarizable (TTM3-F and AMOE-BA BA) and explicit many-body (MB-pol) potential energy functions. Comparisons with available experimental and diffusion Monte Carlo data emphasize the importance of an accurate description of the individual terms of the many-body expansion of the interaction energy between water molecules for the correct prediction of the energy ordering of the ice phases. Further analysis of the MB-pol results, in terms of fundamentalmore » energy contributions, demonstrates that the differences in lattice energies between different ice phases are sensitively dependent on the subtle balance between short-range two-body and three-body interactions, many-body induction, and dispersion energy. Here, by correctly reproducing many-body effects at both short range and long range, it is found that MB-pol accurately predicts the energetics of different ice phases, which provides further support for the accuracy of MB-pol in representing the properties of water from the gas to the condensed phase.« less

Coherent Pattern Prediction in Swarms of Delay-Coupled Agents

NASA Astrophysics Data System (ADS)

Mier-Y-Teran-Romero, Luis; Forgoston, Eric; Scwartz, Ira

2013-03-01

We consider a general swarm model of self-propelling particles interacting through a pairwise potential in the presence of a fixed communication time delay. Previous work has shown that swarms with communication time delays and noise may display pattern transitions that depend on the size of the coupling amplitude. We extend these results by completely unfolding the bifurcation structure of the mean field approximation. Our analysis reveals a direct correspondence between the different dynamical behaviors found in different regions of the coupling-time delay plane with the different classes of simulated coherent swarm patterns. We derive the spatio-temporal scales of the swarm structures, and also demonstrate how the complicated interplay of coupling strength, time delay, noise intensity, and choice of initial conditions can affect the swarm. In addition, when adding noise to the system, we find that for sufficiently large values of the coupling strength and/or the time delay, there is a noise intensity threshold that forces a transition of the swarm from a misaligned state into an aligned state. We show that this alignment transition exhibits hysteresis when the noise intensity is taken to be time dependent. Office of Naval Research, NIH (LMR and IBS) and NRL (EF)

Cell and Particle Interactions and Aggregation During Electrophoretic Motion

NASA Technical Reports Server (NTRS)

Wang, Hua; Zeng, Shulin; Loewenberg, Michael; Todd, Paul; Davis, Robert H.

1996-01-01

The stability and pairwise aggregation rates of small spherical particles under the collective effects of buoyancy-driven motion and electrophoretic migration are analyzed. The particles are assumed to be non-Brownian, with thin double-layers and different zeta potentials. The particle aggregation rates may be enhanced or reduced, respectively, by parallel and antiparallel alignments of the buoyancy-driven and electrophoretic velocities. For antiparallel alignments, with the buoyancy-driven relative velocity exceeding the electrophoretic relative velocity between two widely-separated particles, there is a 'collision-forbidden region' in parameter space due to hydrodynamic interactions; thus, the suspension becomes stable against aggregation.

Protein side chain conformation predictions with an MMGBSA energy function.

PubMed

Gaillard, Thomas; Panel, Nicolas; Simonson, Thomas

2016-06-01

The prediction of protein side chain conformations from backbone coordinates is an important task in structural biology, with applications in structure prediction and protein design. It is a difficult problem due to its combinatorial nature. We study the performance of an "MMGBSA" energy function, implemented in our protein design program Proteus, which combines molecular mechanics terms, a Generalized Born and Surface Area (GBSA) solvent model, with approximations that make the model pairwise additive. Proteus is not a competitor to specialized side chain prediction programs due to its cost, but it allows protein design applications, where side chain prediction is an important step and MMGBSA an effective energy model. We predict the side chain conformations for 18 proteins. The side chains are first predicted individually, with the rest of the protein in its crystallographic conformation. Next, all side chains are predicted together. The contributions of individual energy terms are evaluated and various parameterizations are compared. We find that the GB and SA terms, with an appropriate choice of the dielectric constant and surface energy coefficients, are beneficial for single side chain predictions. For the prediction of all side chains, however, errors due to the pairwise additive approximation overcome the improvement brought by these terms. We also show the crucial contribution of side chain minimization to alleviate the rigid rotamer approximation. Even without GB and SA terms, we obtain accuracies comparable to SCWRL4, a specialized side chain prediction program. In particular, we obtain a better RMSD than SCWRL4 for core residues (at a higher cost), despite our simpler rotamer library. Proteins 2016; 84:803-819. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Genetic Diversity and Association Studies in US Hispanic/Latino Populations: Applications in the Hispanic Community Health Study/Study of Latinos

PubMed Central

Conomos, Matthew P.; Laurie, Cecelia A.; Stilp, Adrienne M.; Gogarten, Stephanie M.; McHugh, Caitlin P.; Nelson, Sarah C.; Sofer, Tamar; Fernández-Rhodes, Lindsay; Justice, Anne E.; Graff, Mariaelisa; Young, Kristin L.; Seyerle, Amanda A.; Avery, Christy L.; Taylor, Kent D.; Rotter, Jerome I.; Talavera, Gregory A.; Daviglus, Martha L.; Wassertheil-Smoller, Sylvia; Schneiderman, Neil; Heiss, Gerardo; Kaplan, Robert C.; Franceschini, Nora; Reiner, Alex P.; Shaffer, John R.; Barr, R. Graham; Kerr, Kathleen F.; Browning, Sharon R.; Browning, Brian L.; Weir, Bruce S.; Avilés-Santa, M. Larissa; Papanicolaou, George J.; Lumley, Thomas; Szpiro, Adam A.; North, Kari E.; Rice, Ken; Thornton, Timothy A.; Laurie, Cathy C.

2016-01-01

US Hispanic/Latino individuals are diverse in genetic ancestry, culture, and environmental exposures. Here, we characterized and controlled for this diversity in genome-wide association studies (GWASs) for the Hispanic Community Health Study/Study of Latinos (HCHS/SOL). We simultaneously estimated population-structure principal components (PCs) robust to familial relatedness and pairwise kinship coefficients (KCs) robust to population structure, admixture, and Hardy-Weinberg departures. The PCs revealed substantial genetic differentiation within and among six self-identified background groups (Cuban, Dominican, Puerto Rican, Mexican, and Central and South American). To control for variation among groups, we developed a multi-dimensional clustering method to define a “genetic-analysis group” variable that retains many properties of self-identified background while achieving substantially greater genetic homogeneity within groups and including participants with non-specific self-identification. In GWASs of 22 biomedical traits, we used a linear mixed model (LMM) including pairwise empirical KCs to account for familial relatedness, PCs for ancestry, and genetic-analysis groups for additional group-associated effects. Including the genetic-analysis group as a covariate accounted for significant trait variation in 8 of 22 traits, even after we fit 20 PCs. Additionally, genetic-analysis groups had significant heterogeneity of residual variance for 20 of 22 traits, and modeling this heteroscedasticity within the LMM reduced genomic inflation for 19 traits. Furthermore, fitting an LMM that utilized a genetic-analysis group rather than a self-identified background group achieved higher power to detect previously reported associations. We expect that the methods applied here will be useful in other studies with multiple ethnic groups, admixture, and relatedness. PMID:26748518

Modified screening interaction potential on dust lattice waves in dusty plasma ring

NASA Astrophysics Data System (ADS)

He, Kerong; Chen, Hui; Liu, Sanqiu

2017-05-01

In the present paper, the modified screening interaction potential was adopted to investigate the dust lattice waves in dusty ring. Firstly, the influence of parameter ε on the modified screening interaction potential was analyzed; and it was found that the parameter ε has a long-range effect on the pairwise interaction between the particles. Secondly, the dispersion relations of longitudinal and transverse waves are obtained, and the effect of long-range action parameter ε, dimensionless lattice parameter α and dimensionless shielding parameter \\tilde{κ } on the dust lattice waves propagation in dusty ring are studied. Some interesting phenomena, such as the coupling of longitudinal and transverse waves, and instabilities of transverse waves are found, which are in good agreement with some previous works. Finally, the transverse wave instabilities and the relevant critical lattice parameter αc are presented and discussed.

Self-Diffusion of Drops in a Dilute Sheared Emulsion

NASA Technical Reports Server (NTRS)

Loewenberg, Michael; Hinch, E. J.

1996-01-01

Self-diffusion coefficients that describe cross-flow migration of non-Brownian drops in a dilute sheared emulsion were obtained by trajectory calculations. A boundary integral formulation was used to describe pairwise interactions between deformable drops; interactions between undeformed drops were described with mobility functions for spherical drops. The results indicate that drops have large anisotropic self-diffusivities which depend strongly on the drop viscosity and modestly on the shear-rate. Pairwise interactions between drops in shear-flow do not appreciably promote drop breakup.

PTM Along Track Algorithm to Maintain Spacing During Same Direction Pair-Wise Trajectory Management Operations

NASA Technical Reports Server (NTRS)

Carreno, Victor A.

2015-01-01

Pair-wise Trajectory Management (PTM) is a cockpit based delegated responsibility separation standard. When an air traffic service provider gives a PTM clearance to an aircraft and the flight crew accepts the clearance, the flight crew will maintain spacing and separation from a designated aircraft. A PTM along track algorithm will receive state information from the designated aircraft and from the own ship to produce speed guidance for the flight crew to maintain spacing and separation

Unified Pairwise Spatial Relations: An Application to Graphical Symbol Retrieval

NASA Astrophysics Data System (ADS)

Santosh, K. C.; Wendling, Laurent; Lamiroy, Bart

In this paper, we present a novel unifying concept of pairwise spatial relations. We develop two way directional relations with respect to a unique point set, based on topology of the studied objects and thus avoids problems related to erroneous choices of reference objects while preserving symmetry. The method is robust to any type of image configuration since the directional relations are topologically guided. An automatic prototype graphical symbol retrieval is presented in order to establish its expressiveness.

Hilbert-Schmidt Measure of Pairwise Quantum Discord for Three-Qubit X States

NASA Astrophysics Data System (ADS)

Daoud, M.; Laamara, R. Ahl; Seddik, S.

2015-10-01

The Hilbert-Schmidt distance between a mixed three-qubit state and its closest state is used to quantify the amount of pairwise quantum correlations in a tripartite system. Analytical expressions of geometric quantum discord are derived. A particular attention is devoted to two special classes of three-qubit X states. They include three-qubit states of W, GHZ and Bell type. We also discuss the monogamy property of geometric quantum discord in some mixed three-qubit systems.

Hybrid pairwise likelihood analysis of animal behavior experiments.

PubMed

Cattelan, Manuela; Varin, Cristiano

2013-12-01

The study of the determinants of fights between animals is an important issue in understanding animal behavior. For this purpose, tournament experiments among a set of animals are often used by zoologists. The results of these tournament experiments are naturally analyzed by paired comparison models. Proper statistical analysis of these models is complicated by the presence of dependence between the outcomes of fights because the same animal is involved in different contests. This paper discusses two different model specifications to account for between-fights dependence. Models are fitted through the hybrid pairwise likelihood method that iterates between optimal estimating equations for the regression parameters and pairwise likelihood inference for the association parameters. This approach requires the specification of means and covariances only. For this reason, the method can be applied also when the computation of the joint distribution is difficult or inconvenient. The proposed methodology is investigated by simulation studies and applied to real data about adult male Cape Dwarf Chameleons. © 2013, The International Biometric Society.

Scale dependence in species turnover reflects variance in species occupancy.

PubMed

McGlinn, Daniel J; Hurlbert, Allen H

2012-02-01

Patterns of species turnover may reflect the processes driving community dynamics across scales. While the majority of studies on species turnover have examined pairwise comparison metrics (e.g., the average Jaccard dissimilarity), it has been proposed that the species-area relationship (SAR) also offers insight into patterns of species turnover because these two patterns may be analytically linked. However, these previous links only apply in a special case where turnover is scale invariant, and we demonstrate across three different plant communities that over 90% of the pairwise turnover values are larger than expected based on scale-invariant predictions from the SAR. Furthermore, the degree of scale dependence in turnover was negatively related to the degree of variance in the occupancy frequency distribution (OFD). These findings suggest that species turnover diverges from scale invariance, and as such pairwise turnover and the slope of the SAR are not redundant. Furthermore, models developed to explain the OFD should be linked with those developed to explain species turnover to achieve a more unified understanding of community structure.

Pairwise velocities in the "Running FLRW" cosmological model

NASA Astrophysics Data System (ADS)

Bibiano, Antonio; Croton, Darren J.

2017-05-01

We present an analysis of the pairwise velocity statistics from a suite of cosmological N-body simulations describing the 'Running Friedmann-Lemaître-Robertson-Walker' (R-FLRW) cosmological model. This model is based on quantum field theory in a curved space-time and extends Λ cold dark matter (CDM) with a time-evolving vacuum energy density, ρ _Λ. To enforce local conservation of matter, a time-evolving gravitational coupling is also included. Our results constitute the first study of velocities in the R-FLRW cosmology, and we also compare with other dark energy simulations suites, repeating the same analysis. We find a strong degeneracy between the pairwise velocity and σ8 at z = 0 for almost all scenarios considered, which remains even when we look back to epochs as early as z = 2. We also investigate various coupled dark energy models, some of which show minimal degeneracy, and reveal interesting deviations from ΛCDM that could be readily exploited by future cosmological observations to test and further constrain our understanding of dark energy.

Clear and Measurable Signature of Modified Gravity in the Galaxy Velocity Field

NASA Astrophysics Data System (ADS)

Hellwing, Wojciech A.; Barreira, Alexandre; Frenk, Carlos S.; Li, Baojiu; Cole, Shaun

2014-06-01

The velocity field of dark matter and galaxies reflects the continued action of gravity throughout cosmic history. We show that the low-order moments of the pairwise velocity distribution v12 are a powerful diagnostic of the laws of gravity on cosmological scales. In particular, the projected line-of-sight galaxy pairwise velocity dispersion σ12(r) is very sensitive to the presence of modified gravity. Using a set of high-resolution N-body simulations, we compute the pairwise velocity distribution and its projected line-of-sight dispersion for a class of modified gravity theories: the chameleon f(R) gravity and Galileon gravity (cubic and quartic). The velocities of dark matter halos with a wide range of masses would exhibit deviations from general relativity at the (5-10)σ level. We examine strategies for detecting these deviations in galaxy redshift and peculiar velocity surveys. If detected, this signature would be a "smoking gun" for modified gravity.

First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments.

PubMed

Roy, Tapta Kanchan; Sharma, Rahul; Gerber, R Benny

2016-01-21

First-principles quantum calculations for anharmonic vibrational spectroscopy of three protected dipeptides are carried out and compared with experimental data. Using hybrid HF/MP2 potentials, the Vibrational Self-Consistent Field with Second-Order Perturbation Correction (VSCF-PT2) algorithm is used to compute the spectra without any ad hoc scaling or fitting. All of the vibrational modes (135 for the largest system) are treated quantum mechanically and anharmonically using full pair-wise coupling potentials to represent the interaction between different modes. In the hybrid potential scheme the MP2 method is used for the harmonic part of the potential and a modified HF method is used for the anharmonic part. The overall agreement between computed spectra and experiment is very good and reveals different signatures for different conformers. This study shows that first-principles spectroscopic calculations of good accuracy are possible for dipeptides hence it opens possibilities for determination of dipeptide conformer structures by comparison of spectroscopic calculations with experiment.

GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations

NASA Astrophysics Data System (ADS)

Nguyen, Trung Dac

2017-03-01

The Tersoff potential is one of the empirical many-body potentials that has been widely used in simulation studies at atomic scales. Unlike pair-wise potentials, the Tersoff potential involves three-body terms, which require much more arithmetic operations and data dependency. In this contribution, we have implemented the GPU-accelerated version of several variants of the Tersoff potential for LAMMPS, an open-source massively parallel Molecular Dynamics code. Compared to the existing MPI implementation in LAMMPS, the GPU implementation exhibits a better scalability and offers a speedup of 2.2X when run on 1000 compute nodes on the Titan supercomputer. On a single node, the speedup ranges from 2.0 to 8.0 times, depending on the number of atoms per GPU and hardware configurations. The most notable features of our GPU-accelerated version include its design for MPI/accelerator heterogeneous parallelism, its compatibility with other functionalities in LAMMPS, its ability to give deterministic results and to support both NVIDIA CUDA- and OpenCL-enabled accelerators. Our implementation is now part of the GPU package in LAMMPS and accessible for public use.

Caveats for the spatial arrangement method: Comment on Hout, Goldinger, and Ferguson (2013).

PubMed

Verheyen, Steven; Voorspoels, Wouter; Vanpaemel, Wolf; Storms, Gert

2016-03-01

The gold standard among proximity data collection methods for multidimensional scaling is the (dis)similarity rating of pairwise presented stimuli. A drawback of the pairwise method is its lengthy duration, which may cause participants to change their strategy over time, become fatigued, or disengage altogether. Hout, Goldinger, and Ferguson (2013) recently made a case for the Spatial Arrangement Method (SpAM) as an alternative to the pairwise method, arguing that it is faster and more engaging. SpAM invites participants to directly arrange stimuli on a computer screen such that the interstimuli distances are proportional to psychological proximity. Based on a reanalysis of the Hout et al. (2013), data we identify three caveats for SpAM. An investigation of the distributional characteristics of the SpAM proximity data reveals that the spatial nature of SpAM imposes structure on the data, invoking a bias against featural representations. Individual-differences scaling of the SpAM proximity data reveals that the two-dimensional nature of SpAM allows individuals to only communicate two dimensions of variation among stimuli properly, invoking a bias against high-dimensional scaling representations. Monte Carlo simulations indicate that in order to obtain reliable estimates of the group average, SpAM requires more individuals to be tested. We conclude with an overview of considerations that can inform the choice between SpAM and the pairwise method and offer suggestions on how to overcome their respective limitations. (c) 2016 APA, all rights reserved).

Social bonds in the dispersing sex: partner preferences among adult female chimpanzees.

PubMed

Foerster, Steffen; McLellan, Karen; Schroepfer-Walker, Kara; Murray, Carson M; Krupenye, Christopher; Gilby, Ian C; Pusey, Anne E

2015-07-01

In most primate societies, strong and enduring social bonds form preferentially among kin, who benefit from cooperation through direct and indirect fitness gains. Chimpanzees, Pan troglodytes , differ from most species by showing consistent female-biased dispersal and strict male philopatry. In most East African populations, females tend to forage alone in small core areas and were long thought to have weak social bonds of little biological significance. Recent work in some populations is challenging this view. However, challenges remain in quantifying the influence of shared space use on association patterns, and in identifying the drivers of partner preferences and social bonds. Here, we use the largest data set on wild chimpanzee behaviour currently available to assess potential determinants of female association patterns. We quantify pairwise similarities in ranging, dyadic association and grooming for 624 unique dyads over 38 years, including 17 adult female kin dyads. To search for social preferences that could not be explained by spatial overlap alone, we controlled for expected association based on pairwise kernel volume intersections of core areas. We found that association frequencies among females with above-average overlap correlated positively with grooming rates, suggesting that associations reflected social preferences in these dyads. Furthermore, when available, females preferred kin over nonkin partners for association and grooming, and variability was high among nonkin dyads. While variability in association above and below expected values was high, on average, nonkin associated more frequently if they had immature male offspring, while having female offspring had the opposite effect. Dominance rank, an important determinant of reproductive success at Gombe, influenced associations primarily for low-ranking females, who associated preferentially with each other. Our findings support the hypothesis that female chimpanzees form well-differentiated social relationships that are of potential adaptive value to females and their offspring.

Redshift-space distortions of group and galaxy correlations in the Updated Zwicky Catalog

NASA Astrophysics Data System (ADS)

Padilla, N. D.; Merchán, M.; García Lambas, D.; Maia, M. G.

We calculate two-point correlation functions of galaxies and groups of galaxies selected in three dimensions from the Updated Zwicky Galaxy Catalog - (UZC). The redshift space distortion of the correlation function ξ(σ,π) in the directions parallel and perpendicular to the line of sight, induced by pairwise group peculiar velocities is evaluated. Two methods are used to characterize the pairwise velocity field. The first method consists in fitting the observed ξ(σ,π) with a distorted model with an exponential pairwise velocity distribution, in fixed σ bins. The second method compares the contours of constant predicted correlation function of this model with the data. The results are consistent with a one-dimensional pairwise rms velocity dispersion of groups 1/2=250 ± 110 km/s. We find that UZC galaxy pairwise velocity dispersion is 1/2 = 460 ± 35 km/s. Such findings point towards a smoothly varying peculiar velocity field from galaxies to systems of galaxies, a expected in a hierarchical scenario of structure formation. We estimate the real-space correlation function in the power-law approximation ξ(r)=(r/r0)γ for groups and galaxies in UZC. We obtain the correlation length, r0, from the projected correlation function W(σ)=∫- ∞∞ξ(σ,π)dπ= 2 ∫0∞ ξ(σ,π) dπ using the values of γ derived from the correlation function in projected separations ω(σ). The best fitting parameters are γ=-1.89 ± 0.17 and r0=9.7 ± 4.5 Mpc h-1 for groups, and γ=-2.00 ± 0.03, r0=5.29 ± 0.21 Mpc h-1 for galaxies. We carried out an estimate of the parameter β= Ω0.6/b for groups and galaxies using the linear approximation regime relating the real and the redshift-space correlation functions. We find βgalaxies=0.51 ± 0.15 for galaxies, in agreement with previous works, while for groups we obtain a noisy estimate β < 1.5. We have tested our methods on mock UZC catalogs taken from N-body simulations. The results of these tests show that the conclusions derived from the application of our methods to the observations are reliable and provide a suitable characterization of the spatial correlation and pairwise velocities of groups and galaxies. We also find that the second method, developed in this work, provides more stable and precise results.

Development of a methodology for selecting criteria and indicators of sustainable forest management: a case study on participatory assessment.

PubMed

Mendoza, G A; Prabhu, R

2000-12-01

This paper describes an application of multiple criteria analysis (MCA) in assessing criteria and indicators adapted for a particular forest management unit. The methods include: ranking, rating, and pairwise comparisons. These methods were used in a participatory decision-making environment where a team representing various stakeholders and professionals used their expert opinions and judgements in assessing different criteria and indicators (C&I) on the one hand, and how suitable and applicable they are to a forest management unit on the other. A forest concession located in Kalimantan, Indonesia, was used as the site for the case study. Results from the study show that the multicriteria methods are effective tools that can be used as structured decision aids to evaluate, prioritize, and select sets of C&I for a particular forest management unit. Ranking and rating approaches can be used as a screening tool to develop an initial list of C&I. Pairwise comparison, on the other hand, can be used as a finer filter to further reduce the list. In addition to using these three MCA methods, the study also examines two commonly used group decision-making techniques, the Delphi method and the nominal group technique. Feedback received from the participants indicates that the methods are transparent, easy to implement, and provide a convenient environment for participatory decision-making.

Elucidating the multiple genetic lineages and population genetic structure of the brooding coral Seriatopora (Scleractinia: Pocilloporidae) in the Ryukyu Archipelago

NASA Astrophysics Data System (ADS)

Nakajima, Yuichi; Nishikawa, Akira; Iguchi, Akira; Nagata, Tomofumi; Uyeno, Daisuke; Sakai, Kazuhiko; Mitarai, Satoshi

2017-06-01

The elucidation of species diversity and connectivity is essential for conserving coral reef communities and for understanding the characteristics of coral populations. To assess the species diversity, intraspecific genetic diversity, and genetic differentiation among populations of the brooding coral Seriatopora spp., we conducted phylogenetic and population genetic analyses using a mitochondrial DNA control region and microsatellites at ten sites in the Ryukyu Archipelago, Japan. At least three genetic lineages of Seriatopora (Seriatopora-A, -B, and -C) were detected in our specimens. We collected colonies morphologically similar to Seriatopora hystrix, but these may have included multiple, genetically distinct species. Although sexual reproduction maintains the populations of all the genetic lineages, Seriatopora-A and Seriatopora-C had lower genetic diversity than Seriatopora-B. We detected significant genetic differentiation in Seriatopora-B among the three populations as follows: pairwise F ST = 0.064-0.116 (all P = 0.001), pairwise G''ST = 0.107-0.209 (all P = 0.001). Additionally, only one migrant from an unsampled population was genetically identified within Seriatopora-B. Because the peak of the settlement of Seriatopora larvae is within 1 d and almost all larvae are settled within 5 d of spawning, our observations may be related to low dispersal ability. Populations of Seriatopora in the Ryukyu Archipelago will probably not recover unless there is substantial new recruitment from distant populations.

Epiregulin (EREG) and human V-ATPase (TCIRG1): genetic variation, ethnicity and pulmonary tuberculosis susceptibility in Guinea-Bissau and The Gambia

PubMed Central

White, Marquitta J.; Tacconelli, Alessandra; Chen, Jane S.; Wejse, Christian; Hill, Philip C.; Gomez, Victor F; Velez-Edwards, Digna R.; Østergaard, Lars J.; Hu, Ting; Moore, Jason H.; Novelli, Giuseppe; Scott, William K.; Williams, Scott M.; Sirugo, Giorgio

2017-01-01

We analyzed two West African samples (Guinea-Bissau: n = 289 cases, 322 controls; The Gambia: n = 240 cases, 248 controls) to evaluate single nucleotide polymorphisms (SNPs) in Epiregulin (EREG) and V-ATPase (T cell immune regulator 1, TCIRG1) using single and multi-locus analyses to determine whether previously described associations with pulmonary tuberculosis (PTB) in Vietnamese and Italians would replicate in African populations. We did not detect any significant single locus or haplotype associations in either sample. We also performed exploratory pairwise interaction analyses using Visualization of Statistical Epistasis Networks (ViSEN), a novel method to detect only interactions among multiple variables, to elucidate possible interaction effects between SNPs and demographic factors. Although we found no strong evidence of marginal effects, there were several significant pairwise interactions that were identified in either the Guinea-Bissau or The Gambia samples, two of which replicated across populations. Our results indicate that the effects of EREG and TCIRG1 variants on PTB susceptibility, to the extent that they exist, are dependent on gene-gene interactions in West African populations as detected with ViSEN. In addition, epistatic effects are likely to be influenced by inter- and intra-population differences in genetic or environmental context and/or the mycobacterial lineages causing disease. PMID:24898387

Many-body dispersion effects in the binding of adsorbates on metal surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maurer, Reinhard J.; Ruiz, Victor G.; Tkatchenko, Alexandre

2015-09-14

A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work, we demonstrate the importance of collective van der Waals dispersion effects beyond the pairwise approximation for organic–inorganic systems on the example of atoms, molecules, and nanostructures adsorbed on metals. We use the recently developed many-body dispersion (MBD) approach in the context of density-functional theory [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012) and Ambrosetti et al., J. Chem. Phys. 140, 18A508 (2014)] and assess its ability to correctly describe the binding ofmore » adsorbates on metal surfaces. We briefly review the MBD method and highlight its similarities to quantum-chemical approaches to electron correlation in a quasiparticle picture. In particular, we study the binding properties of xenon, 3,4,9,10-perylene-tetracarboxylic acid, and a graphene sheet adsorbed on the Ag(111) surface. Accounting for MBD effects, we are able to describe changes in the anisotropic polarizability tensor, improve the description of adsorbate vibrations, and correctly capture the adsorbate–surface interaction screening. Comparison to other methods and experiment reveals that inclusion of MBD effects improves adsorption energies and geometries, by reducing the overbinding typically found in pairwise additive dispersion-correction approaches.« less

Synergetic and Redundant Information Flow Detected by Unnormalized Granger Causality: Application to Resting State fMRI.

PubMed

Stramaglia, Sebastiano; Angelini, Leonardo; Wu, Guorong; Cortes, Jesus M; Faes, Luca; Marinazzo, Daniele

2016-12-01

We develop a framework for the analysis of synergy and redundancy in the pattern of information flow between subsystems of a complex network. The presence of redundancy and/or synergy in multivariate time series data renders difficulty to estimate the neat flow of information from each driver variable to a given target. We show that adopting an unnormalized definition of Granger causality, one may put in evidence redundant multiplets of variables influencing the target by maximizing the total Granger causality to a given target, over all the possible partitions of the set of driving variables. Consequently, we introduce a pairwise index of synergy which is zero when two independent sources additively influence the future state of the system, differently from previous definitions of synergy. We report the application of the proposed approach to resting state functional magnetic resonance imaging data from the Human Connectome Project showing that redundant pairs of regions arise mainly due to space contiguity and interhemispheric symmetry, while synergy occurs mainly between nonhomologous pairs of regions in opposite hemispheres. Redundancy and synergy, in healthy resting brains, display characteristic patterns, revealed by the proposed approach. The pairwise synergy index, here introduced, maps the informational character of the system at hand into a weighted complex network: the same approach can be applied to other complex systems whose normal state corresponds to a balance between redundant and synergetic circuits.

Computational studies of the helium-lithium hydride system

NASA Astrophysics Data System (ADS)

Taylor, Brian Keith

2000-12-01

We have computed an ab initio potential energy surface for the He-LiH system. We compute the He- LiH interaction energy at the CCSD(T) level using large correlation consistent atomic basis sets supplemented with bond functions. To capture the severe anisotropy of the He-LH potential, we interpolate our ab initio points in the angular direction with cubic splines, then expand the splines in terms of Legendre polynomials. We have constructed both a He-LiH rigid rotor potential and a complete He-LiH potential where the LiH bond length is allowed to change. The resulting potential surface has a unique shape. The He- LiH rigid rotor colinear geometry has a very attractive minimum of -176.7 cm-1, while the LiH-He colinear geometry has a local minimum of only -9.8 cm -1. Using our computed He-LiH potential energy surface, we investigate the collision dynamics of He-LiH. Using a totally quantum mechanical treatment of collisions dynamics, we compute both pure rotational and rovibrational state-to-state cross sections. We integrate our rovibrational cross sections over a Maxwell-Boltzmann distribution of energies to obtain temperature dependent vibrational excitation and relaxation rate constants. The vibrational excitation rate constants are very small for temperature below 400 K, but become significant at higher temperatures. These results suggests that He-LiH collisions probably were important in the very early Universe, especially in the larger primordial gas clouds. We also investigate the structure and dynamics of small HeN-LiH clusters using diffusion quantum Monte Carlo techniques. We find that three body effects are negligible, so we take the HeN-LiH potential to be a pairwise additive potential; we use the HFD-B3-FCI1 He-He potential of Aziz and Janzen [R. A. Aziz and A. R. Janzen, Phys. Rev. Lett. 74, 1586 (1995)] and our He-LiH potential. Because of the strong He-LiH attraction, one helium is always located in the attractive well at the lithium end of the LiH.

GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D

NASA Astrophysics Data System (ADS)

Richmond, Nicola J.; Abrams, Charlene A.; Wolohan, Philippa R. N.; Abrahamian, Edmond; Willett, Peter; Clark, Robert D.

2006-09-01

Alignment of multiple ligands based on shared pharmacophoric and pharmacosteric features is a long-recognized challenge in drug discovery and development. This is particularly true when the spatial overlap between structures is incomplete, in which case no good template molecule is likely to exist. Pair-wise rigid ligand alignment based on linear assignment (the LAMDA algorithm) has the potential to address this problem (Richmond et al. in J Mol Graph Model 23:199-209, 2004). Here we present the version of LAMDA embodied in the GALAHAD program, which carries out multi-way alignments by iterative construction of hypermolecules that retain the aggregate as well as the individual attributes of the ligands. We have also generalized the cost function from being purely atom-based to being one that operates on ionic, hydrogen bonding, hydrophobic and steric features. Finally, we have added the ability to generate useful partial-match 3D search queries from the hypermolecules obtained. By running frozen conformations through the GALAHAD program, one can utilize the extended version of LAMDA to generate pharmacophores and pharmacosteres that agree well with crystal structure alignments for a range of literature datasets, with minor adjustments of the default parameters generating even better models. Allowing for inclusion of partial match constraints in the queries yields pharmacophores that are consistently a superset of full-match pharmacophores identified in previous analyses, with the additional features representing points of potentially beneficial interaction with the target.

Dunkl operator, integrability, and pairwise scattering in rational Calogero model

NASA Astrophysics Data System (ADS)

Karakhanyan, David

2017-05-01

The integrability of the Calogero model can be expressed as zero curvature condition using Dunkl operators. The corresponding flat connections are non-local gauge transformations, which map the Calogero wave functions to symmetrized wave functions of the set of N free particles, i.e. it relates the corresponding scattering matrices to each other. The integrability of the Calogero model implies that any k-particle scattering is reduced to successive pairwise scatterings. The consistency condition of this requirement is expressed by the analog of the Yang-Baxter relation.

DVD-COOP: Innovative Conjunction Prediction Using Voronoi-filter based on the Dynamic Voronoi Diagram of 3D Spheres

NASA Astrophysics Data System (ADS)

Cha, J.; Ryu, J.; Lee, M.; Song, C.; Cho, Y.; Schumacher, P.; Mah, M.; Kim, D.

Conjunction prediction is one of the critical operations in space situational awareness (SSA). For geospace objects, common algorithms for conjunction prediction are usually based on all-pairwise check, spatial hash, or kd-tree. Computational load is usually reduced through some filters. However, there exists a good chance of missing potential collisions between space objects. We present a novel algorithm which both guarantees no missing conjunction and is efficient to answer to a variety of spatial queries including pairwise conjunction prediction. The algorithm takes only O(k log N) time for N objects in the worst case to answer conjunctions where k is a constant which is linear to prediction time length. The proposed algorithm, named DVD-COOP (Dynamic Voronoi Diagram-based Conjunctive Orbital Object Predictor), is based on the dynamic Voronoi diagram of moving spherical balls in 3D space. The algorithm has a preprocessing which consists of two steps: The construction of an initial Voronoi diagram (taking O(N) time on average) and the construction of a priority queue for the events of topology changes in the Voronoi diagram (taking O(N log N) time in the worst case). The scalability of the proposed algorithm is also discussed. We hope that the proposed Voronoi-approach will change the computational paradigm in spatial reasoning among space objects.

Flocculation of copper(II) and tetracycline from water using a novel pH- and temperature-responsive flocculants.

PubMed

Yang, Zhen; Jia, Shuying; Zhuo, Ning; Yang, Weiben; Wang, Yuping

2015-12-01

Insufficient research is available on flocculation of combined pollutants of heavy metals and antibiotics, which widely exist in livestock wastewaters. Aiming at solving difficulties in flocculation of this sort of combined pollution, a novel pH- and temperature-responsive biomass-based flocculant, carboxymethyl chitosan-graft-poly(N-isoproyl acrylamide-co-diallyl dimethyl ammonium chloride) (denoted as CND) with two responsive switches [lower critical solution temperature (LCST) and isoelectric point (IEP)], was designed and synthesized. Its flocculation performance at different temperatures and pHs was evaluated using copper(II) and tetracycline (TC) as model contaminants. CND exhibited high efficiency for coremoval of both contaminants, whereas two commercial flocculants (polyaluminum chloride and polyacrylamide) did not. Especially, flocculation performance of the dual-responsive flocculant under conditions of temperature>LCST and IEP(contaminants)

Allowing for uncertainty due to missing continuous outcome data in pairwise and network meta-analysis.

PubMed

Mavridis, Dimitris; White, Ian R; Higgins, Julian P T; Cipriani, Andrea; Salanti, Georgia

2015-02-28

Missing outcome data are commonly encountered in randomized controlled trials and hence may need to be addressed in a meta-analysis of multiple trials. A common and simple approach to deal with missing data is to restrict analysis to individuals for whom the outcome was obtained (complete case analysis). However, estimated treatment effects from complete case analyses are potentially biased if informative missing data are ignored. We develop methods for estimating meta-analytic summary treatment effects for continuous outcomes in the presence of missing data for some of the individuals within the trials. We build on a method previously developed for binary outcomes, which quantifies the degree of departure from a missing at random assumption via the informative missingness odds ratio. Our new model quantifies the degree of departure from missing at random using either an informative missingness difference of means or an informative missingness ratio of means, both of which relate the mean value of the missing outcome data to that of the observed data. We propose estimating the treatment effects, adjusted for informative missingness, and their standard errors by a Taylor series approximation and by a Monte Carlo method. We apply the methodology to examples of both pairwise and network meta-analysis with multi-arm trials. © 2014 The Authors. Statistics in Medicine Published by John Wiley & Sons Ltd.

Phenotypic covariance at species’ borders

PubMed Central

2013-01-01

Background Understanding the evolution of species limits is important in ecology, evolution, and conservation biology. Despite its likely importance in the evolution of these limits, little is known about phenotypic covariance in geographically marginal populations, and the degree to which it constrains, or facilitates, responses to selection. We investigated phenotypic covariance in morphological traits at species’ borders by comparing phenotypic covariance matrices (P), including the degree of shared structure, the distribution of strengths of pair-wise correlations between traits, the degree of morphological integration of traits, and the ranks of matricies, between central and marginal populations of three species-pairs of coral reef fishes. Results Greater structural differences in P were observed between populations close to range margins and conspecific populations toward range centres, than between pairs of conspecific populations that were both more centrally located within their ranges. Approximately 80% of all pair-wise trait correlations within populations were greater in the north, but these differences were unrelated to the position of the sampled population with respect to the geographic range of the species. Conclusions Neither the degree of morphological integration, nor ranks of P, indicated greater evolutionary constraint at range edges. Characteristics of P observed here provide no support for constraint contributing to the formation of these species’ borders, but may instead reflect structural change in P caused by selection or drift, and their potential to evolve in the future. PMID:23714580

De novo transcriptome assembly, development of EST-SSR markers and population genetic analyses for the desert biomass willow, Salix psammophila

PubMed Central

Jia, Huixia; Yang, Haifeng; Sun, Pei; Li, Jianbo; Zhang, Jin; Guo, Yinghua; Han, Xiaojiao; Zhang, Guosheng; Lu, Mengzhu; Hu, Jianjun

2016-01-01

Salix psammophila, a sandy shrub known as desert willow, is regarded as a potential biomass feedstock and plays an important role in maintaining local ecosystems. However, a lack of genomic data and efficient molecular markers limit the study of its population evolution and genetic breeding. In this study, chromosome counts, flow cytometry and SSR analyses indicated that S. psammophila is tetraploid. A total of 6,346 EST-SSRs were detected based on 71,458 de novo assembled unigenes from transcriptome data. Twenty-seven EST-SSR markers were developed to evaluate the genetic diversity and population structure of S. psammophila from eight natural populations in Northern China. High levels of genetic diversity (mean 10.63 alleles per locus; mean HE 0.689) were dectected in S. psammophila. The weak population structure and little genetic differentiation (pairwise FST = 0.006–0.016) were found among Population 1-Population 7 (Pop1-Pop7; Inner Mongolia and Shaanxi), but Pop8 (Ningxia) was clearly separated from Pop1-Pop7 and moderate differentiation (pairwise FST = 0.045–0.055) was detected between them, which may be influenced by local habitat conditions. Molecular variance analyses indicated that most of the genetic variation (94.27%) existed within populations. These results provide valuable genetic informations for natural resource conservation and breeding programme optimisation of S. psammophila. PMID:27995985

Nanopore DNA Sequencing and Genome Assembly on the International Space Station.

PubMed

Castro-Wallace, Sarah L; Chiu, Charles Y; John, Kristen K; Stahl, Sarah E; Rubins, Kathleen H; McIntyre, Alexa B R; Dworkin, Jason P; Lupisella, Mark L; Smith, David J; Botkin, Douglas J; Stephenson, Timothy A; Juul, Sissel; Turner, Daniel J; Izquierdo, Fernando; Federman, Scot; Stryke, Doug; Somasekar, Sneha; Alexander, Noah; Yu, Guixia; Mason, Christopher E; Burton, Aaron S

2017-12-21

We evaluated the performance of the MinION DNA sequencer in-flight on the International Space Station (ISS), and benchmarked its performance off-Earth against the MinION, Illumina MiSeq, and PacBio RS II sequencing platforms in terrestrial laboratories. Samples contained equimolar mixtures of genomic DNA from lambda bacteriophage, Escherichia coli (strain K12, MG1655) and Mus musculus (female BALB/c mouse). Nine sequencing runs were performed aboard the ISS over a 6-month period, yielding a total of 276,882 reads with no apparent decrease in performance over time. From sequence data collected aboard the ISS, we constructed directed assemblies of the ~4.6 Mb E. coli genome, ~48.5 kb lambda genome, and a representative M. musculus sequence (the ~16.3 kb mitochondrial genome), at 100%, 100%, and 96.7% consensus pairwise identity, respectively; de novo assembly of the E. coli genome from raw reads yielded a single contig comprising 99.9% of the genome at 98.6% consensus pairwise identity. Simulated real-time analyses of in-flight sequence data using an automated bioinformatic pipeline and laptop-based genomic assembly demonstrated the feasibility of sequencing analysis and microbial identification aboard the ISS. These findings illustrate the potential for sequencing applications including disease diagnosis, environmental monitoring, and elucidating the molecular basis for how organisms respond to spaceflight.

Net2Align: An Algorithm For Pairwise Global Alignment of Biological Networks

PubMed Central

Wadhwab, Gulshan; Upadhyayaa, K. C.

2016-01-01

The amount of data on molecular interactions is growing at an enormous pace, whereas the progress of methods for analysing this data is still lacking behind. Particularly, in the area of comparative analysis of biological networks, where one wishes to explore the similarity between two biological networks, this holds a potential problem. In consideration that the functionality primarily runs at the network level, it advocates the need for robust comparison methods. In this paper, we describe Net2Align, an algorithm for pairwise global alignment that can perform node-to-node correspondences as well as edge-to-edge correspondences into consideration. The uniqueness of our algorithm is in the fact that it is also able to detect the type of interaction, which is essential in case of directed graphs. The existing algorithm is only able to identify the common nodes but not the common edges. Another striking feature of the algorithm is that it is able to remove duplicate entries in case of variable datasets being aligned. This is achieved through creation of a local database which helps exclude duplicate links. In a pervasive computational study on gene regulatory network, we establish that our algorithm surpasses its counterparts in its results. Net2Align has been implemented in Java 7 and the source code is available as supplementary files. PMID:28356678

Phenotypic covariance at species' borders.

PubMed

Caley, M Julian; Cripps, Edward; Game, Edward T

2013-05-28

Understanding the evolution of species limits is important in ecology, evolution, and conservation biology. Despite its likely importance in the evolution of these limits, little is known about phenotypic covariance in geographically marginal populations, and the degree to which it constrains, or facilitates, responses to selection. We investigated phenotypic covariance in morphological traits at species' borders by comparing phenotypic covariance matrices (P), including the degree of shared structure, the distribution of strengths of pair-wise correlations between traits, the degree of morphological integration of traits, and the ranks of matricies, between central and marginal populations of three species-pairs of coral reef fishes. Greater structural differences in P were observed between populations close to range margins and conspecific populations toward range centres, than between pairs of conspecific populations that were both more centrally located within their ranges. Approximately 80% of all pair-wise trait correlations within populations were greater in the north, but these differences were unrelated to the position of the sampled population with respect to the geographic range of the species. Neither the degree of morphological integration, nor ranks of P, indicated greater evolutionary constraint at range edges. Characteristics of P observed here provide no support for constraint contributing to the formation of these species' borders, but may instead reflect structural change in P caused by selection or drift, and their potential to evolve in the future.

Financial incentive strategies for maintenance of weight loss: results from an internet-based randomized controlled trial.

PubMed

Yancy, William S; Shaw, Pamela A; Wesby, Lisa; Hilbert, Victoria; Yang, Lin; Zhu, Jingsan; Troxel, Andrea; Huffman, David; Foster, Gary D; Wojtanowski, Alexis C; Volpp, Kevin G

2018-05-25

Financial incentives can improve initial weight loss; we examined whether financial incentives can improve weight loss maintenance. Participants aged 30-80 years who lost at least 5 kg during the first 4-6 months in a nationally available commercial weight loss program were recruited via the internet into a three-arm randomized trial of two types of financial incentives versus active control during months 1-6 (Phase I) followed by passive monitoring during months 7-12 (Phase II). Interventions were daily self-weighing and text messaging feedback alone (control) or combined with a lottery-based incentive or a direct incentive. The primary outcome was weight change 6 months after initial weight loss. Secondary outcomes included weight change 12 months after initial weight loss (6 months after cessation of maintenance intervention), and self-reported physical activity and eating behaviors. Of 191 participants randomized, the mean age was 49.0 (SD = 10.5) years and weight loss prior to randomization was 11.4 (4.7) kg; 92% were women and 89% were White. Mean weight changes during the next 6 months (Phase I) were: lottery -3.0 (5.8) kg; direct -2.8 (5.8) kg; and control -1.4 (5.8) kg (all pairwise comparisons p > 0.1). Weight changes through the end of 12 months post-weight loss (Phase II) were: lottery -1.8 (10.5) kg; direct -0.7 (10.7) kg; and control -0.3 (9.4) kg (all pairwise comparisons p > 0.1). The percentages of participants who maintained their weight loss (defined as gaining ≤1.36 kg) were: lottery 79%, direct 76%, and control 67% at 6 months and lottery 66%, direct 62%, and control 59% at 12 months (all pairwise comparisons p > 0.1). At 6 and 12 months after initial weight loss, changes in self-reported physical activity or eating behaviors did not differ across arms. Compared with the active control of daily texting based on daily home weighing, lottery-based and direct monetary incentives provided no additional benefit for weight loss maintenance.

Spectral-clustering approach to Lagrangian vortex detection.

PubMed

Hadjighasem, Alireza; Karrasch, Daniel; Teramoto, Hiroshi; Haller, George

2016-06-01

One of the ubiquitous features of real-life turbulent flows is the existence and persistence of coherent vortices. Here we show that such coherent vortices can be extracted as clusters of Lagrangian trajectories. We carry out the clustering on a weighted graph, with the weights measuring pairwise distances of fluid trajectories in the extended phase space of positions and time. We then extract coherent vortices from the graph using tools from spectral graph theory. Our method locates all coherent vortices in the flow simultaneously, thereby showing high potential for automated vortex tracking. We illustrate the performance of this technique by identifying coherent Lagrangian vortices in several two- and three-dimensional flows.

Lunatimonas lonarensis gen. nov., sp. nov., a haloalkaline bacterium of the family Cyclobacteriaceae with nitrate reducing activity.

PubMed

Srinivas, T N R; Aditya, S; Bhumika, V; Kumar, P Anil

2014-02-01

Novel pinkish-orange pigmented, Gram-negative staining, half-moon shaped, non-motile, strictly aerobic strains designated AK24(T) and AK26 were isolated from water and sediment samples of Lonar Lake, Buldhana district, Maharahstra, India. Both strains were positive for oxidase, catalase and β-galactosidase activities. The predominant fatty acids were iso-C15:0 (41.5%), anteiso-C15:0 (9.7%), iso-C17:0 3OH (9.6%), iso-C17:1 ω9c (10.2%) and C16:1 ω7c/C16:1 ω6c/iso-C15:0 2OH (summed feature 3) (14.4%). The strains contained MK-7 as the major respiratory quinone, and phosphatidylethanolamine and five unidentified lipids as the polar lipids. Blast analysis of the 16S rRNA gene sequence of strain AK24(T) showed that it was closely related to Aquiflexum balticum, with a pair-wise sequence similarity of 91.6%, as well as to Fontibacter ferrireducens, Belliella baltica and Indibacter alkaliphilus (91.3, 91.2 and 91.2% pair-wise sequence similarity, respectively), but it only had between 88.6 and 91.0% pair-wise sequence similarity to the rest of the family members. The MALDI-TOF assay reported no significant similarities for AK24(T) and AK26, since they potentially represented a new species. A MALDI MSP dendrogram showed close similarity between the two strains, but they maintained a distance from their phylogenetic neighbors. The genome of AK24(T) showed the presence of heavy metal tolerance genes, including the genes providing resistance to arsenic, cadmium, cobalt and zinc. A cluster of heat shock resistance genes was also found in the genome. Two lantibiotic producing genes, LanR and LasB, were also found in the genome of AK24(T). Strains AK24(T) and AK26 were very closely related to each other with 99.5% pair-wise sequence similarity. Phylogenetic analysis indicated that the strains were members of the family Cyclobacteriaceae and they clustered with the genus Mariniradius, as well as with the genera Aquiflexum, Cecembia, Fontibacter, Indibacter, and Shivajiella. DNA-DNA hybridization between strains AK24(T) and AK26 showed a relatedness of 82% and their rep-PCR banding patterns were very similar. Based on data from the current polyphasic study, it is proposed that the isolates be placed in a new genus and species with the name Lunatimonas lonarensis gen. nov., sp. nov. The type strain of Lunatimonas lonarensis is AK24(T) (=JCM 18822(T)=MTCC 11627(T)). Copyright © 2013 Elsevier GmbH. All rights reserved.

Device-independent quantum key distribution

NASA Astrophysics Data System (ADS)

Hänggi, Esther

2010-12-01

In this thesis, we study two approaches to achieve device-independent quantum key distribution: in the first approach, the adversary can distribute any system to the honest parties that cannot be used to communicate between the three of them, i.e., it must be non-signalling. In the second approach, we limit the adversary to strategies which can be implemented using quantum physics. For both approaches, we show how device-independent quantum key distribution can be achieved when imposing an additional condition. In the non-signalling case this additional requirement is that communication is impossible between all pairwise subsystems of the honest parties, while, in the quantum case, we demand that measurements on different subsystems must commute. We give a generic security proof for device-independent quantum key distribution in these cases and apply it to an existing quantum key distribution protocol, thus proving its security even in this setting. We also show that, without any additional such restriction there always exists a successful joint attack by a non-signalling adversary.

Surveying alignment-free features for Ortholog detection in related yeast proteomes by using supervised big data classifiers.

PubMed

Galpert, Deborah; Fernández, Alberto; Herrera, Francisco; Antunes, Agostinho; Molina-Ruiz, Reinaldo; Agüero-Chapin, Guillermin

2018-05-03

The development of new ortholog detection algorithms and the improvement of existing ones are of major importance in functional genomics. We have previously introduced a successful supervised pairwise ortholog classification approach implemented in a big data platform that considered several pairwise protein features and the low ortholog pair ratios found between two annotated proteomes (Galpert, D et al., BioMed Research International, 2015). The supervised models were built and tested using a Saccharomycete yeast benchmark dataset proposed by Salichos and Rokas (2011). Despite several pairwise protein features being combined in a supervised big data approach; they all, to some extent were alignment-based features and the proposed algorithms were evaluated on a unique test set. Here, we aim to evaluate the impact of alignment-free features on the performance of supervised models implemented in the Spark big data platform for pairwise ortholog detection in several related yeast proteomes. The Spark Random Forest and Decision Trees with oversampling and undersampling techniques, and built with only alignment-based similarity measures or combined with several alignment-free pairwise protein features showed the highest classification performance for ortholog detection in three yeast proteome pairs. Although such supervised approaches outperformed traditional methods, there were no significant differences between the exclusive use of alignment-based similarity measures and their combination with alignment-free features, even within the twilight zone of the studied proteomes. Just when alignment-based and alignment-free features were combined in Spark Decision Trees with imbalance management, a higher success rate (98.71%) within the twilight zone could be achieved for a yeast proteome pair that underwent a whole genome duplication. The feature selection study showed that alignment-based features were top-ranked for the best classifiers while the runners-up were alignment-free features related to amino acid composition. The incorporation of alignment-free features in supervised big data models did not significantly improve ortholog detection in yeast proteomes regarding the classification qualities achieved with just alignment-based similarity measures. However, the similarity of their classification performance to that of traditional ortholog detection methods encourages the evaluation of other alignment-free protein pair descriptors in future research.

Diagnostic Capability of Peripapillary Retinal Volume Measurements in Glaucoma.

PubMed

Simavli, Huseyin; Poon, Linda Yi-Chieh; Que, Christian J; Liu, Yingna; Akduman, Mustafa; Tsikata, Edem; de Boer, Johannes F; Chen, Teresa C

2017-06-01

To determine the diagnostic capability of spectral domain optical coherence tomography peripapillary retinal volume (RV) measurements. A total of 156 patients, 89 primary open-angle glaucoma and 67 normal subjects, were recruited. Spectral domain optical coherence tomography peripapillary RV was calculated for 4 quadrants using 3 annuli of varying scan circle diameters: outer circumpapillary annuli of circular grids 1, 2, and 3 (OCA1, OCA2, OCA3). Area under the receiver operating characteristic curves and pairwise comparisons of receiver operating characteristic (ROC) curves were performed to determine which quadrants were best for diagnosing primary open-angle glaucoma. The pairwise comparisons of the best ROC curves for RV and retinal nerve fiber layer (RNFL) were performed. The artifact rates were analyzed. Pairwise comparisons showed that the smaller annuli OCA1 and OCA2 had better diagnostic performance than the largest annulus OCA3 (P<0.05 for all quadrants). OCA1 and OCA2 had similar diagnostic performance, except for the inferior quadrant which was better for OCA1 (P=0.0033). The pairwise comparisons of the best ROC curves for RV and RNFL were not statistically significant. RV measurements had lower rates of artifacts at 7.4% while RNFL measurements had higher rates at 42.9%. Peripapillary RV measurements have excellent ability for diagnosing not only glaucoma patients but also a subset of early glaucoma patients. The inferior quadrant of peripapillary annulus OCA1 demonstrated the best diagnostic capability for both glaucoma and early glaucoma. The diagnostic ability of RV is comparable with that of RNFL parameters in glaucoma but with lower artifact rates.

Diagnostic Capability of Peripapillary Retinal Volume Measurements in Glaucoma

PubMed Central

Simavli, Huseyin; Poon, Linda Yi-Chieh; Que, Christian John; Liu, Yingna; Akduman, Mustafa; Tsikata, Edem; de Boer, Johannes F.; Chen, Teresa C.

2017-01-01

Purpose To determine the diagnostic capability of spectral domain optical coherence tomography (SD-OCT) peripapillary retinal volume (RV) measurements. Materials and Methods A total of 156 patients, 89 primary open angle (POAG) and 67 normal subjects, were recruited. SD-OCT peripapillary RV was calculated for four quadrants using 3 annuli of varying scan circle diameters: outer circumpapillary annuli of circular grids 1, 2, and 3 (OCA1, OCA2, OCA3). Area under the receiver operating characteristic (AUROC) curves and pairwise comparisons of receiver operating characteristic (ROC) curves were performed to determine which quadrants were best for diagnosing POAG. The pairwise comparisons of the best ROC curves for RV and RNFL were performed. The artifact rates were analyzed. Results Pairwise comparisons showed that the smaller annuli OCA1 and OCA2 had better diagnostic performance than the largest annulus OCA3 (p<0.05 for all quadrants). OCA1 and OCA2 had similar diagnostic performance, except for the inferior quadrant which was better for OCA1 (p=0.0033).The pairwise comparisons of the best ROC curves for RV and RNFL were not statistically significant. Retinal volume measurements had lower rates of artifacts at 7.4% while RNFL measurements had higher rates at 42.9%. Conclusion Peripapillary RV measurements have excellent ability for diagnosing not only glaucoma patients but also a subset of early glaucoma patients. The inferior quadrant of peripapillary annulus OCA1 demonstrated the best diagnostic capability for both glaucoma and early glaucoma. The diagnostic ability of RV is comparable to that of RNFL parameters in glaucoma but with lower artifact rates. PMID:28079657

Amino acid positions subject to multiple coevolutionary constraints can be robustly identified by their eigenvector network centrality scores.

PubMed

Parente, Daniel J; Ray, J Christian J; Swint-Kruse, Liskin

2015-12-01

As proteins evolve, amino acid positions key to protein structure or function are subject to mutational constraints. These positions can be detected by analyzing sequence families for amino acid conservation or for coevolution between pairs of positions. Coevolutionary scores are usually rank-ordered and thresholded to reveal the top pairwise scores, but they also can be treated as weighted networks. Here, we used network analyses to bypass a major complication of coevolution studies: For a given sequence alignment, alternative algorithms usually identify different, top pairwise scores. We reconciled results from five commonly-used, mathematically divergent algorithms (ELSC, McBASC, OMES, SCA, and ZNMI), using the LacI/GalR and 1,6-bisphosphate aldolase protein families as models. Calculations used unthresholded coevolution scores from which column-specific properties such as sequence entropy and random noise were subtracted; "central" positions were identified by calculating various network centrality scores. When compared among algorithms, network centrality methods, particularly eigenvector centrality, showed markedly better agreement than comparisons of the top pairwise scores. Positions with large centrality scores occurred at key structural locations and/or were functionally sensitive to mutations. Further, the top central positions often differed from those with top pairwise coevolution scores: instead of a few strong scores, central positions often had multiple, moderate scores. We conclude that eigenvector centrality calculations reveal a robust evolutionary pattern of constraints-detectable by divergent algorithms--that occur at key protein locations. Finally, we discuss the fact that multiple patterns coexist in evolutionary data that, together, give rise to emergent protein functions. © 2015 Wiley Periodicals, Inc.

Scalability of Asynchronous Networks Is Limited by One-to-One Mapping between Effective Connectivity and Correlations

PubMed Central

van Albada, Sacha Jennifer; Helias, Moritz; Diesmann, Markus

2015-01-01

Network models are routinely downscaled compared to nature in terms of numbers of nodes or edges because of a lack of computational resources, often without explicit mention of the limitations this entails. While reliable methods have long existed to adjust parameters such that the first-order statistics of network dynamics are conserved, here we show that limitations already arise if also second-order statistics are to be maintained. The temporal structure of pairwise averaged correlations in the activity of recurrent networks is determined by the effective population-level connectivity. We first show that in general the converse is also true and explicitly mention degenerate cases when this one-to-one relationship does not hold. The one-to-one correspondence between effective connectivity and the temporal structure of pairwise averaged correlations implies that network scalings should preserve the effective connectivity if pairwise averaged correlations are to be held constant. Changes in effective connectivity can even push a network from a linearly stable to an unstable, oscillatory regime and vice versa. On this basis, we derive conditions for the preservation of both mean population-averaged activities and pairwise averaged correlations under a change in numbers of neurons or synapses in the asynchronous regime typical of cortical networks. We find that mean activities and correlation structure can be maintained by an appropriate scaling of the synaptic weights, but only over a range of numbers of synapses that is limited by the variance of external inputs to the network. Our results therefore show that the reducibility of asynchronous networks is fundamentally limited. PMID:26325661

DincRNA: a comprehensive web-based bioinformatics toolkit for exploring disease associations and ncRNA function.

PubMed

Cheng, Liang; Hu, Yang; Sun, Jie; Zhou, Meng; Jiang, Qinghua

2018-06-01

DincRNA aims to provide a comprehensive web-based bioinformatics toolkit to elucidate the entangled relationships among diseases and non-coding RNAs (ncRNAs) from the perspective of disease similarity. The quantitative way to illustrate relationships of pair-wise diseases always depends on their molecular mechanisms, and structures of the directed acyclic graph of Disease Ontology (DO). Corresponding methods for calculating similarity of pair-wise diseases involve Resnik's, Lin's, Wang's, PSB and SemFunSim methods. Recently, disease similarity was validated suitable for calculating functional similarities of ncRNAs and prioritizing ncRNA-disease pairs, and it has been widely applied for predicting the ncRNA function due to the limited biological knowledge from wet lab experiments of these RNAs. For this purpose, a large number of algorithms and priori knowledge need to be integrated. e.g. 'pair-wise best, pairs-average' (PBPA) and 'pair-wise all, pairs-maximum' (PAPM) methods for calculating functional similarities of ncRNAs, and random walk with restart (RWR) method for prioritizing ncRNA-disease pairs. To facilitate the exploration of disease associations and ncRNA function, DincRNA implemented all of the above eight algorithms based on DO and disease-related genes. Currently, it provides the function to query disease similarity scores, miRNA and lncRNA functional similarity scores, and the prioritization scores of lncRNA-disease and miRNA-disease pairs. http://bio-annotation.cn:18080/DincRNAClient/. biofomeng@hotmail.com or qhjiang@hit.edu.cn. Supplementary data are available at Bioinformatics online.

Adaptive multi-view clustering based on nonnegative matrix factorization and pairwise co-regularization

NASA Astrophysics Data System (ADS)

Zhang, Tianzhen; Wang, Xiumei; Gao, Xinbo

2018-04-01

Nowadays, several datasets are demonstrated by multi-view, which usually include shared and complementary information. Multi-view clustering methods integrate the information of multi-view to obtain better clustering results. Nonnegative matrix factorization has become an essential and popular tool in clustering methods because of its interpretation. However, existing nonnegative matrix factorization based multi-view clustering algorithms do not consider the disagreement between views and neglects the fact that different views will have different contributions to the data distribution. In this paper, we propose a new multi-view clustering method, named adaptive multi-view clustering based on nonnegative matrix factorization and pairwise co-regularization. The proposed algorithm can obtain the parts-based representation of multi-view data by nonnegative matrix factorization. Then, pairwise co-regularization is used to measure the disagreement between views. There is only one parameter to auto learning the weight values according to the contribution of each view to data distribution. Experimental results show that the proposed algorithm outperforms several state-of-the-arts algorithms for multi-view clustering.

related: an R package for analysing pairwise relatedness from codominant molecular markers.

PubMed

Pew, Jack; Muir, Paul H; Wang, Jinliang; Frasier, Timothy R

2015-05-01

Analyses of pairwise relatedness represent a key component to addressing many topics in biology. However, such analyses have been limited because most available programs provide a means to estimate relatedness based on only a single estimator, making comparison across estimators difficult. Second, all programs to date have been platform specific, working only on a specific operating system. This has the undesirable outcome of making choice of relatedness estimator limited by operating system preference, rather than being based on scientific rationale. Here, we present a new R package, called related, that can calculate relatedness based on seven estimators, can account for genotyping errors, missing data and inbreeding, and can estimate 95% confidence intervals. Moreover, simulation functions are provided that allow for easy comparison of the performance of different estimators and for analyses of how much resolution to expect from a given data set. Because this package works in R, it is platform independent. Combined, this functionality should allow for more appropriate analyses and interpretation of pairwise relatedness and will also allow for the integration of relatedness data into larger R workflows. © 2014 John Wiley & Sons Ltd.

Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

DiLabio, Gino A., E-mail: Gino.DiLabio@nrc.ca; Department of Chemistry, University of British Columbia, Okanagan, 3333 University Way, Kelowna, British Columbia V1V 1V7; Koleini, Mohammad

2014-05-14

Dispersion-correcting potentials (DCPs) are atom-centered Gaussian functions that are applied in a manner that is similar to effective core potentials. Previous work on DCPs has focussed on their use as a simple means of improving the ability of conventional density-functional theory methods to predict the binding energies of noncovalently bonded molecular dimers. We show in this work that DCPs developed for use with the LC-ωPBE functional along with 6-31+G(2d,2p) basis sets are capable of simultaneously improving predicted noncovalent binding energies of van der Waals dimer complexes and covalent bond dissociation enthalpies in molecules. Specifically, the DCPs developed herein for themore » C, H, N, and O atoms provide binding energies for a set of 66 noncovalently bonded molecular dimers (the “S66” set) with a mean absolute error (MAE) of 0.21 kcal/mol, which represents an improvement of more than a factor of 10 over unadorned LC-ωPBE/6-31+G(2d,2p) and almost a factor of two improvement over LC-ωPBE/6-31+G(2d,2p) used in conjunction with the “D3” pairwise dispersion energy corrections. In addition, the DCPs reduce the MAE of calculated X-H and X-Y (X,Y = C, H, N, O) bond dissociation enthalpies for a set of 40 species from 3.2 kcal/mol obtained with unadorned LC-ωPBE/6-31+G(2d,2p) to 1.6 kcal/mol. Our findings demonstrate that broad improvements to the performance of DFT methods may be achievable through the use of DCPs.« less

Structure of Co(H2)n + Clusters, for n = 1-6

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Maitre, Philippe

1995-01-01

The geometries and H2 binding energies have been determined for Co(H2)n (sup +), for n = 1-6. The binding energies are in good agreement with experiment. The shape of the clusters is used to explain the pairwise decrease in the binding energies. The bonding in CoH2 (sup +) and Co(H2)2 (sup +) is very similar and is enhanced by sd (sigma) hybridization. The next two H2 molecules add to the side of Co(H2)2 (sup +). These two additional H2 molecules cannot benefit from sd (sigma) hybridization and are less strongly bound. The addition of the fifth and sixth H2 molecules eliminates sd (sigma) hybridization as a mechanism for reducing Co-H2 repulsion. This coupled with the smaller Co to H2 (sigma *) donation results in another decrease in the binding energies.

Referring to the social performance promotes cooperation in spatial prisoner's dilemma games

NASA Astrophysics Data System (ADS)

Shigaki, Keizo; Tanimoto, Jun; Wang, Zhen; Kokubo, Satoshi; Hagishima, Aya; Ikegaya, Naoki

2012-09-01

We propose a new pairwise Fermi updating rule by considering a social average payoff when an agent copies a neighbor's strategy. In the update rule, a focal agent compares her payoff with the social average payoff of the same strategy that her pairwise opponent has. This concept might be justified by the fact that people reference global and, somehow, statistical information, not local information when imitating social behaviors. We presume several possible ways for the social average. Simulation results prove that the social average of some limited agents realizes more significant cooperation than that of the entire population.

Evolutionary distances in the twilight zone--a rational kernel approach.

PubMed

Schwarz, Roland F; Fletcher, William; Förster, Frank; Merget, Benjamin; Wolf, Matthias; Schultz, Jörg; Markowetz, Florian

2010-12-31

Phylogenetic tree reconstruction is traditionally based on multiple sequence alignments (MSAs) and heavily depends on the validity of this information bottleneck. With increasing sequence divergence, the quality of MSAs decays quickly. Alignment-free methods, on the other hand, are based on abstract string comparisons and avoid potential alignment problems. However, in general they are not biologically motivated and ignore our knowledge about the evolution of sequences. Thus, it is still a major open question how to define an evolutionary distance metric between divergent sequences that makes use of indel information and known substitution models without the need for a multiple alignment. Here we propose a new evolutionary distance metric to close this gap. It uses finite-state transducers to create a biologically motivated similarity score which models substitutions and indels, and does not depend on a multiple sequence alignment. The sequence similarity score is defined in analogy to pairwise alignments and additionally has the positive semi-definite property. We describe its derivation and show in simulation studies and real-world examples that it is more accurate in reconstructing phylogenies than competing methods. The result is a new and accurate way of determining evolutionary distances in and beyond the twilight zone of sequence alignments that is suitable for large datasets.

Theory vs. experiment for molecular clusters: Spectra of OCS trimers and tetramers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Evangelisti, Luca; Dipartimento di Chimica “G. Ciamician,” University of Bologna, Via Selmi 2, Bologna 40126; Perez, Cristobal

All singly substituted {sup 13}C, {sup 18}O, and {sup 34}S isotopomers of the previously known OCS trimer are observed in natural abundance in a broad-band spectrum measured with a chirped-pulse Fourier transform microwave spectrometer. The complete substitution structure thus obtained critically tests (and confirms) the common assumption that monomers tend to retain their free structure in a weakly bound cluster. A new OCS trimer isomer is also observed, and its structure is determined to be barrel-shaped but with the monomers all approximately aligned, in contrast to the original trimer which is barrel-shaped with two monomers aligned and one anti-aligned. Anmore » OCS tetramer spectrum is assigned for the first time, and the tetramer structure resembles an original trimer with an OCS monomer added at the end with two sulfur atoms. Infrared spectra observed in the region of the OCS ν{sub 1} fundamental (≈2060 cm{sup −1}) are assigned to the same OCS tetramer, and another infrared band is tentatively assigned to a different tetramer isomer. The experimental results are compared and contrasted with theoretical predictions from the literature and from new cluster calculations which use an accurate OCS pair potential and assume pairwise additivity.« less

Structure of hydrated calcium carbonates: A first-principles study

NASA Astrophysics Data System (ADS)

Demichelis, Raffaella; Raiteri, Paolo; Gale, Julian D.

2014-09-01

The structures of both ikaite (CaCO3 · 6H2 O) and monohydrocalcite (CaCO3 ·H2 O) were computed at the PBE0 level of theory, using all electron Gaussian type basis sets. Correction for the long-range dispersion contribution was included for the oxygen-oxygen interactions by using an additive pairwise term with the atomic coefficients fitted against the calcite vs aragonite enthalpy difference. The potential chirality of monohydrocalcite is discussed, as well as the helical motifs created by the three-fold rototranslational axes parallel to the [001] direction. These elements represent a significant link between monohydrocalcite and vaterite, both appearing as intermediate species during CaCO3 crystallization from amorphous calcium carbonate. The hydrogen bond pattern, never fully discussed for monohydrocalcite, is here described and compared to the available experimental data. Both phases are characterized by the presence of hydrogen bonds of moderate to high strength. Water molecules in monohydrocalcite interact quite strongly with 2 CO32- units through such hydrogen bonds, whereas their interaction with each other is minor. On the contrary, water molecules in ikaite create a complex network of hydrogen bonds, where each water molecule is strongly hydrogen bonded to one CO32- anion and to one or two other water molecules.

Path integral Monte Carlo study on the structure and absorption spectra of alkali atoms (Li, Na, K) attached to superfluid helium clusters

NASA Astrophysics Data System (ADS)

Nakayama, Akira; Yamashita, Koichi

2001-01-01

Path integral Monte Carlo calculations have been performed to investigate the microscopic structure and thermodynamic properties of the AkṡHeN (Ak=Li, Na, K,N⩽300) clusters at T=0.5 K. Absorption spectra which correspond to the 2P←2S transitions of alkali atoms are also calculated within a pairwise additive model, which employs diatomic Ak-He potential energy curves. The size dependences of the cluster structure and absorption spectra that show the influence of the helium cluster environment are examined in detail. It is found that alkali atoms are trapped in a dimple on the helium cluster's surface and that, from the asymptotic behavior, the AkṡHe300 cluster, at least semiquantitatively, mimics the local structure of experimentally produced large helium clusters in the vicinity of alkali atoms. We have successfully reproduced the overall shapes of the spectra and explained their features from a static and structural point of view. The positions, relative intensities, and line widths of the absorption maxima are calculated to be in moderate agreement with experiments [F. Stienkemeier, J. Higgins, C. Callegari, S. I. Kanorsky, W. E. Ernst, and G. Scoles, Z. Phys. D 38, 253 (1996)].

More Than Ataxia: Hyperkinetic Movement Disorders in Childhood Autosomal Recessive Ataxia Syndromes.

PubMed

Pearson, Toni S

2016-01-01

The autosomal recessive ataxias are a heterogeneous group of disorders that are characterized by complex neurological features in addition to progressive ataxia. Hyperkinetic movement disorders occur in a significant proportion of patients, and may sometimes be the presenting motor symptom. Presentations with involuntary movements rather than ataxia are diagnostically challenging, and are likely under-recognized. A PubMed literature search was performed in October 2015 utilizing pairwise combinations of disease-related terms (autosomal recessive ataxia, ataxia-telangiectasia, ataxia with oculomotor apraxia type 1 (AOA1), ataxia with oculomotor apraxia type 2 (AOA2), Friedreich ataxia, ataxia with vitamin E deficiency), and symptom-related terms (movement disorder, dystonia, chorea, choreoathetosis, myoclonus). Involuntary movements occur in the majority of patients with ataxia-telangiectasia and AOA1, and less frequently in patients with AOA2, Friedreich ataxia, and ataxia with vitamin E deficiency. Clinical presentations with an isolated hyperkinetic movement disorder in the absence of ataxia include dystonia or dystonia with myoclonus with predominant upper limb and cervical involvement (ataxia-telangiectasia, ataxia with vitamin E deficiency), and generalized chorea (ataxia with oculomotor apraxia type 1, ataxia-telangiectasia). An awareness of atypical presentations facilitates early and accurate diagnosis in these challenging cases. Recognition of involuntary movements is important not only for diagnosis, but also because of the potential for effective targeted symptomatic treatment.

Semantic Building FAÇADE Segmentation from Airborne Oblique Images

NASA Astrophysics Data System (ADS)

Lin, Y.; Nex, F.; Yang, M. Y.

2018-05-01

With the introduction of airborne oblique camera systems and the improvement of photogrammetric techniques, high-resolution 2D and 3D data can be acquired in urban areas. This high-resolution data allows us to perform detailed investigations on building roofs and façades which can contribute to LoD3 city modeling. Normally, façade segmentation is achieved from terrestrial views. In this paper, we address the problem from aerial views by using high resolution oblique aerial images as the data source in urban areas. In addition to traditional image features, such as RGB and SIFT, normal vector and planarity are also extracted from dense matching point clouds. Then, these 3D geometrical features are projected back to 2D space to assist façade interpretation. Random forest is trained and applied to label façade pixels. Fully connected conditional random field (CRF), capturing long-range spatial interactions, is used as a post-processing to refine our classification results. Its pairwise potential is defined by a linear combination of Gaussian kernels and the CRF model is efficiently solved by mean field approximation. Experiments show that 3D features can significantly improve classification results. Also, fully connected CRF performs well in correcting noisy pixels.

HoloVir: A Workflow for Investigating the Diversity and Function of Viruses in Invertebrate Holobionts

PubMed Central

Laffy, Patrick W.; Wood-Charlson, Elisha M.; Turaev, Dmitrij; Weynberg, Karen D.; Botté, Emmanuelle S.; van Oppen, Madeleine J. H.; Webster, Nicole S.; Rattei, Thomas

2016-01-01

Abundant bioinformatics resources are available for the study of complex microbial metagenomes, however their utility in viral metagenomics is limited. HoloVir is a robust and flexible data analysis pipeline that provides an optimized and validated workflow for taxonomic and functional characterization of viral metagenomes derived from invertebrate holobionts. Simulated viral metagenomes comprising varying levels of viral diversity and abundance were used to determine the optimal assembly and gene prediction strategy, and multiple sequence assembly methods and gene prediction tools were tested in order to optimize our analysis workflow. HoloVir performs pairwise comparisons of single read and predicted gene datasets against the viral RefSeq database to assign taxonomy and additional comparison to phage-specific and cellular markers is undertaken to support the taxonomic assignments and identify potential cellular contamination. Broad functional classification of the predicted genes is provided by assignment of COG microbial functional category classifications using EggNOG and higher resolution functional analysis is achieved by searching for enrichment of specific Swiss-Prot keywords within the viral metagenome. Application of HoloVir to viral metagenomes from the coral Pocillopora damicornis and the sponge Rhopaloeides odorabile demonstrated that HoloVir provides a valuable tool to characterize holobiont viral communities across species, environments, or experiments. PMID:27375564

π-π stacking tackled with density functional theory

PubMed Central

Swart, Marcel; van der Wijst, Tushar; Fonseca Guerra, Célia

2007-01-01

Through comparison with ab initio reference data, we have evaluated the performance of various density functionals for describing π-π interactions as a function of the geometry between two stacked benzenes or benzene analogs, between two stacked DNA bases, and between two stacked Watson–Crick pairs. Our main purpose is to find a robust and computationally efficient density functional to be used specifically and only for describing π-π stacking interactions in DNA and other biological molecules in the framework of our recently developed QM/QM approach "QUILD". In line with previous studies, most standard density functionals recover, at best, only part of the favorable stacking interactions. An exception is the new KT1 functional, which correctly yields bound π-stacked structures. Surprisingly, a similarly good performance is achieved with the computationally very robust and efficient local density approximation (LDA). Furthermore, we show that classical electrostatic interactions determine the shape and depth of the π-π stacking potential energy surface. Figure Additivity approximation for the π-π interaction between two stacked Watson–Crick base pairs in terms of pairwise interactions between individual bases Electronic supplementary material The online version of this article (doi:10.1007/s00894-007-0239-y) contains supplementary material, which is available to authorized users. PMID:17874150

Development of monoclonal antibody-based sandwich ELISA for detection of dextran.

PubMed

Wang, Sheng-Yu; Li, Zhe; Wang, Xian-Jiang; Lv, Sha; Yang, Yun; Zeng, Lian-Qiang; Luo, Fang-Hong; Yan, Jiang-Hua; Liang, Da-Feng

2014-10-01

Dextran as anti-nutritional factor is usually a result of bacteria activity and has associated serial problems during the process stream in the sugar industry and in medical therapy. A sensitive method is expected to detect dextran quantitatively. Here we generated four monoclonal antibodies (MAbs) against dextran using dextran T40 conjugated with bovine serum albumin (BSA) as immunogen in our lab following hybridoma protocol. Through pairwise, an MAb named D24 was determined to be conjugated with horseradish peroxidase (HRP) and was used in the establishment of a sensitive sandwich enzyme-linked immunosorbent assay (ELISA) method for determination of dextran, in which MAb D9 was chosen as a capture antibody. The detection limit and working scope of the developed sandwich ELISA method were 3.9 ng/mL and 7.8-500 ng/mL with a correlation coefficient of 0.9909. In addition, the cross-reaction assay demonstrated that the method possessed high specificity with no significant cross-reaction with dextran-related substances, and the recovery rate ranged from 96.35 to 102.00%, with coefficient of variation ranging from 1.58 to 6.94%. These results indicated that we developed a detection system of MAb-based sandwich ELISA to measure dextran and this system should be a potential tool to determine dextran levels.

Near transferable phenomenological n-body potentials for noble metals

NASA Astrophysics Data System (ADS)

Pontikis, Vassilis; Baldinozzi, Gianguido; Luneville, Laurence; Simeone, David

2017-09-01

We present a semi-empirical model of cohesion in noble metals with suitable parameters reproducing a selected set of experimental properties of perfect and defective lattices in noble metals. It consists of two short-range, n-body terms accounting respectively for attractive and repulsive interactions, the former deriving from the second moment approximation of the tight-binding scheme and the latter from the gas approximation of the kinetic energy of electrons. The stability of the face centred cubic versus the hexagonal compact stacking is obtained via a long-range, pairwise function of customary use with ionic pseudo-potentials. Lattice dynamics, molecular statics, molecular dynamics and nudged elastic band calculations show that, unlike previous potentials, this cohesion model reproduces and predicts quite accurately thermodynamic properties in noble metals. In particular, computed surface energies, largely underestimated by existing empirical cohesion models, compare favourably with measured values, whereas predicted unstable stacking-fault energy profiles fit almost perfectly ab initio evaluations from the literature. All together the results suggest that this semi-empirical model is nearly transferable.

Near transferable phenomenological n-body potentials for noble metals.

PubMed

Pontikis, Vassilis; Baldinozzi, Gianguido; Luneville, Laurence; Simeone, David

2017-09-06

We present a semi-empirical model of cohesion in noble metals with suitable parameters reproducing a selected set of experimental properties of perfect and defective lattices in noble metals. It consists of two short-range, n-body terms accounting respectively for attractive and repulsive interactions, the former deriving from the second moment approximation of the tight-binding scheme and the latter from the gas approximation of the kinetic energy of electrons. The stability of the face centred cubic versus the hexagonal compact stacking is obtained via a long-range, pairwise function of customary use with ionic pseudo-potentials. Lattice dynamics, molecular statics, molecular dynamics and nudged elastic band calculations show that, unlike previous potentials, this cohesion model reproduces and predicts quite accurately thermodynamic properties in noble metals. In particular, computed surface energies, largely underestimated by existing empirical cohesion models, compare favourably with measured values, whereas predicted unstable stacking-fault energy profiles fit almost perfectly ab initio evaluations from the literature. All together the results suggest that this semi-empirical model is nearly transferable.

Precise Orientation of a Single C60 Molecule on the Tip of a Scanning Probe Microscope

NASA Astrophysics Data System (ADS)

Chiutu, C.; Sweetman, A. M.; Lakin, A. J.; Stannard, A.; Jarvis, S.; Kantorovich, L.; Dunn, J. L.; Moriarty, P.

2012-06-01

We show that the precise orientation of a C60 molecule which terminates the tip of a scanning probe microscope can be determined with atomic precision from submolecular contrast images of the fullerene cage. A comparison of experimental scanning tunneling microscopy data with images simulated using computationally inexpensive Hückel theory provides a robust method of identifying molecular rotation and tilt at the end of the probe microscope tip. Noncontact atomic force microscopy resolves the atoms of the C60 cage closest to the surface for a range of molecular orientations at tip-sample separations where the molecule-substrate interaction potential is weakly attractive. Measurements of the C60C60 pair potential acquired using a fullerene-terminated tip are in excellent agreement with theoretical predictions based on a pairwise summation of the van der Waals interactions between C atoms in each cage, i.e., the Girifalco potential [L. Girifalco, J. Phys. Chem. 95, 5370 (1991)JPCHAX0022-365410.1021/j100167a002].

Biologicals and small molecules in psoriasis: A systematic review of economic evaluations

PubMed Central

Kromer, Christian; Celis, Daniel; Sonntag, Diana

2018-01-01

Biological therapy for moderate-to-severe psoriasis is highly effective but cost-intensive. This systematic review aimed at analyzing evidence on the cost-effectiveness of biological treatment of moderate-to-severe psoriasis. A literature search was conducted until 30/06/2017 in PubMed, Cochrane Library, LILACS, and EconLit. The quality of identified studies was assessed with the checklist by the Centre for Reviews and Dissemination guidance. Out of 482 records, 53 publications were eligible for inclusion. Half of the studies met between 20 and 25 of the quality checklist items, displaying moderate quality. Due to heterogeneity of studies, a qualitative synthesis was conducted. Cost ranges per outcome were enormous across different studies due to diversity in assumptions and model design. Pairwise comparisons of biologicals revealed conflicting results. Overall, adalimumab appeared to be most cost-effective (100% of all aggregated pairwise comparisons), followed by ustekinumab (66.7%), and infliximab (60%). However, in study conclusions most recent publications favored secukinumab and apremilast (75% and 60% of the studies investigating these medications). Accepted willingness-to-pay thresholds varied between 30,000 and 50,000 USD/Quality-Adjusted Life Year (QALY). Three-quarters of studies were financially supported, and in 90% of those, results were consistent with the funder’s interest. Economic evaluation of biologicals is crucial for responsible allocation of health care resources. In addition to summarizing the actual evidence this review highlights gaps and needs for future research. PMID:29298315

Performance and Scalability of Discriminative Metrics for Comparative Gene Identification in 12 Drosophila Genomes

PubMed Central

Lin, Michael F.; Deoras, Ameya N.; Rasmussen, Matthew D.; Kellis, Manolis

2008-01-01

Comparative genomics of multiple related species is a powerful methodology for the discovery of functional genomic elements, and its power should increase with the number of species compared. Here, we use 12 Drosophila genomes to study the power of comparative genomics metrics to distinguish between protein-coding and non-coding regions. First, we study the relative power of different comparative metrics and their relationship to single-species metrics. We find that even relatively simple multi-species metrics robustly outperform advanced single-species metrics, especially for shorter exons (≤240 nt), which are common in animal genomes. Moreover, the two capture largely independent features of protein-coding genes, with different sensitivity/specificity trade-offs, such that their combinations lead to even greater discriminatory power. In addition, we study how discovery power scales with the number and phylogenetic distance of the genomes compared. We find that species at a broad range of distances are comparably effective informants for pairwise comparative gene identification, but that these are surpassed by multi-species comparisons at similar evolutionary divergence. In particular, while pairwise discovery power plateaued at larger distances and never outperformed the most advanced single-species metrics, multi-species comparisons continued to benefit even from the most distant species with no apparent saturation. Last, we find that genes in functional categories typically considered fast-evolving can nonetheless be recovered at very high rates using comparative methods. Our results have implications for comparative genomics analyses in any species, including the human. PMID:18421375

A comprehensive biophysical description of pairwise epistasis throughout an entire protein domain

PubMed Central

Olson, C. Anders; Wu, Nicholas C.; Sun, Ren

2014-01-01

SUMMARY Background Non-additivity in fitness effects from two or more mutations, termed epistasis, can result in compensation of deleterious mutations or negation of beneficial mutations. Recent evidence shows the importance of epistasis in individual evolutionary pathways. However, an unresolved question in molecular evolution is how often and how significantly fitness effects change in alternative genetic backgrounds. Results To answer this question we quantified the effects of all single mutations and double mutations between all positions in the IgG-binding domain of protein G (GB1). By observing the first two steps of all possible evolutionary pathways, this fitness profile enabled the characterization of the extent and magnitude of pairwise epistasis throughout an entire protein molecule. Furthermore, we developed a novel approach to quantitatively determine the effects of single mutations on structural stability (ΔΔGU). This enabled determination of the importance of stability effects in functional epistasis. Conclusions Our results illustrate common biophysical mechanisms for occurrences of positive and negative epistasis. Our results show pervasive positive epistasis within a conformationally dynamic network of residues. The stability analysis shows that significant negative epistasis, which is more common than positive epistasis, mostly occurs between combinations of destabilizing mutations. Furthermore, we show that although significant positive epistasis is rare, many deleterious mutations are beneficial in at least one alternative mutational background. The distribution of conditionally beneficial mutations throughout the domain demonstrates that the functional portion of sequence space can be significantly expanded by epistasis. PMID:25455030

Diffusion-weighted imaging of the liver at 3 T using section-selection gradient reversal: emphasis on chemical shift artefacts and lesion conspicuity.

PubMed

Lee, J S; Kim, Y K; Jeong, W K; Choi, D; Lee, W J

2015-04-01

To assess the value of section-selection gradient reversal (SSGR) in liver diffusion-weighted imaging (DWI) by comparing it to conventional DWI with an emphasis on chemical shift artefacts and lesion conspicuity. Forty-eight patients (29 men and 19 women; age range 33-80 years) with 48 liver lesions underwent two DWI examinations using spectral presaturation with inversion recovery fat suppression with and without SSGR at 3 T. Two reviewers evaluated each DWI (b = 100 and b = 800 image) with respect to chemical shift artefacts and liver lesion conspicuity using five-point scales and performed pairwise comparisons between the two DWIs. The signal-to-noise ratio (SNR) of the liver and the lesion and the lesion-liver contrast-to-noise ratio (CNR) were also calculated. SSGR-DWI was significantly better than conventional DWI with respect to chemical shift artefacts and lesion conspicuity in both separate reviews and pairwise comparisons (p < 0.05). There were significant differences in the SNR of the liver (b = 100 and b = 800 images) and lesion (b = 800) between SSGR-DWI and conventional DWI (p < 0.05). Applying the SSGR method to DWI using SPIR fat suppression at 3 T could significantly reduce chemical shift artefacts without incurring additional acquisition time or SNR penalties, which leads to increased conspicuity of focal liver lesions. Copyright © 2014 The Royal College of Radiologists. Published by Elsevier Ltd. All rights reserved.

Dynamic density functional theory with hydrodynamic interactions and fluctuations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Donev, Aleksandar, E-mail: donev@courant.nyu.edu; Vanden-Eijnden, Eric, E-mail: eve2@courant.nyu.edu

2014-06-21

We derive a closed equation for the empirical concentration of colloidal particles in the presence of both hydrodynamic and direct interactions. The ensemble average of our functional Langevin equation reproduces known deterministic Dynamic Density Functional Theory (DDFT) [M. Rex and H. Löwen, “Dynamical density functional theory with hydrodynamic interactions and colloids in unstable traps,” Phys. Rev. Lett. 101(14), 148302 (2008)], and, at the same time, it also describes the microscopic fluctuations around the mean behavior. We suggest separating the ideal (non-interacting) contribution from additional corrections due to pairwise interactions. We find that, for an incompressible fluid and in the absencemore » of direct interactions, the mean concentration follows Fick's law just as for uncorrelated walkers. At the same time, the nature of the stochastic terms in fluctuating DDFT is shown to be distinctly different for hydrodynamically-correlated and uncorrelated walkers. This leads to striking differences in the behavior of the fluctuations around Fick's law, even in the absence of pairwise interactions. We connect our own prior work [A. Donev, T. G. Fai, and E. Vanden-Eijnden, “A reversible mesoscopic model of diffusion in liquids: from giant fluctuations to Fick's law,” J. Stat. Mech.: Theory Exp. (2014) P04004] on fluctuating hydrodynamics of diffusion in liquids to the DDFT literature, and demonstrate that the fluid cannot easily be eliminated from consideration if one wants to describe the collective diffusion in colloidal suspensions.« less

Bistability, non-ergodicity, and inhibition in pairwise maximum-entropy models

PubMed Central

Grün, Sonja; Helias, Moritz

2017-01-01

Pairwise maximum-entropy models have been used in neuroscience to predict the activity of neuronal populations, given only the time-averaged correlations of the neuron activities. This paper provides evidence that the pairwise model, applied to experimental recordings, would produce a bimodal distribution for the population-averaged activity, and for some population sizes the second mode would peak at high activities, that experimentally would be equivalent to 90% of the neuron population active within time-windows of few milliseconds. Several problems are connected with this bimodality: 1. The presence of the high-activity mode is unrealistic in view of observed neuronal activity and on neurobiological grounds. 2. Boltzmann learning becomes non-ergodic, hence the pairwise maximum-entropy distribution cannot be found: in fact, Boltzmann learning would produce an incorrect distribution; similarly, common variants of mean-field approximations also produce an incorrect distribution. 3. The Glauber dynamics associated with the model is unrealistically bistable and cannot be used to generate realistic surrogate data. This bimodality problem is first demonstrated for an experimental dataset from 159 neurons in the motor cortex of macaque monkey. Evidence is then provided that this problem affects typical neural recordings of population sizes of a couple of hundreds or more neurons. The cause of the bimodality problem is identified as the inability of standard maximum-entropy distributions with a uniform reference measure to model neuronal inhibition. To eliminate this problem a modified maximum-entropy model is presented, which reflects a basic effect of inhibition in the form of a simple but non-uniform reference measure. This model does not lead to unrealistic bimodalities, can be found with Boltzmann learning, and has an associated Glauber dynamics which incorporates a minimal asymmetric inhibition. PMID:28968396

Building dynamic population graph for accurate correspondence detection.

PubMed

Du, Shaoyi; Guo, Yanrong; Sanroma, Gerard; Ni, Dong; Wu, Guorong; Shen, Dinggang

2015-12-01

In medical imaging studies, there is an increasing trend for discovering the intrinsic anatomical difference across individual subjects in a dataset, such as hand images for skeletal bone age estimation. Pair-wise matching is often used to detect correspondences between each individual subject and a pre-selected model image with manually-placed landmarks. However, the large anatomical variability across individual subjects can easily compromise such pair-wise matching step. In this paper, we present a new framework to simultaneously detect correspondences among a population of individual subjects, by propagating all manually-placed landmarks from a small set of model images through a dynamically constructed image graph. Specifically, we first establish graph links between models and individual subjects according to pair-wise shape similarity (called as forward step). Next, we detect correspondences for the individual subjects with direct links to any of model images, which is achieved by a new multi-model correspondence detection approach based on our recently-published sparse point matching method. To correct those inaccurate correspondences, we further apply an error detection mechanism to automatically detect wrong correspondences and then update the image graph accordingly (called as backward step). After that, all subject images with detected correspondences are included into the set of model images, and the above two steps of graph expansion and error correction are repeated until accurate correspondences for all subject images are established. Evaluations on real hand X-ray images demonstrate that our proposed method using a dynamic graph construction approach can achieve much higher accuracy and robustness, when compared with the state-of-the-art pair-wise correspondence detection methods as well as a similar method but using static population graph. Copyright © 2015 Elsevier B.V. All rights reserved.

Breaking the computational barriers of pairwise genome comparison.

PubMed

Torreno, Oscar; Trelles, Oswaldo

2015-08-11

Conventional pairwise sequence comparison software algorithms are being used to process much larger datasets than they were originally designed for. This can result in processing bottlenecks that limit software capabilities or prevent full use of the available hardware resources. Overcoming the barriers that limit the efficient computational analysis of large biological sequence datasets by retrofitting existing algorithms or by creating new applications represents a major challenge for the bioinformatics community. We have developed C libraries for pairwise sequence comparison within diverse architectures, ranging from commodity systems to high performance and cloud computing environments. Exhaustive tests were performed using different datasets of closely- and distantly-related sequences that span from small viral genomes to large mammalian chromosomes. The tests demonstrated that our solution is capable of generating high quality results with a linear-time response and controlled memory consumption, being comparable or faster than the current state-of-the-art methods. We have addressed the problem of pairwise and all-versus-all comparison of large sequences in general, greatly increasing the limits on input data size. The approach described here is based on a modular out-of-core strategy that uses secondary storage to avoid reaching memory limits during the identification of High-scoring Segment Pairs (HSPs) between the sequences under comparison. Software engineering concepts were applied to avoid intermediate result re-calculation, to minimise the performance impact of input/output (I/O) operations and to modularise the process, thus enhancing application flexibility and extendibility. Our computationally-efficient approach allows tasks such as the massive comparison of complete genomes, evolutionary event detection, the identification of conserved synteny blocks and inter-genome distance calculations to be performed more effectively.

Bispectral pairwise interacting source analysis for identifying systems of cross-frequency interacting brain sources from electroencephalographic or magnetoencephalographic signals

NASA Astrophysics Data System (ADS)

Chella, Federico; Pizzella, Vittorio; Zappasodi, Filippo; Nolte, Guido; Marzetti, Laura

2016-05-01

Brain cognitive functions arise through the coordinated activity of several brain regions, which actually form complex dynamical systems operating at multiple frequencies. These systems often consist of interacting subsystems, whose characterization is of importance for a complete understanding of the brain interaction processes. To address this issue, we present a technique, namely the bispectral pairwise interacting source analysis (biPISA), for analyzing systems of cross-frequency interacting brain sources when multichannel electroencephalographic (EEG) or magnetoencephalographic (MEG) data are available. Specifically, the biPISA makes it possible to identify one or many subsystems of cross-frequency interacting sources by decomposing the antisymmetric components of the cross-bispectra between EEG or MEG signals, based on the assumption that interactions are pairwise. Thanks to the properties of the antisymmetric components of the cross-bispectra, biPISA is also robust to spurious interactions arising from mixing artifacts, i.e., volume conduction or field spread, which always affect EEG or MEG functional connectivity estimates. This method is an extension of the pairwise interacting source analysis (PISA), which was originally introduced for investigating interactions at the same frequency, to the study of cross-frequency interactions. The effectiveness of this approach is demonstrated in simulations for up to three interacting source pairs and for real MEG recordings of spontaneous brain activity. Simulations show that the performances of biPISA in estimating the phase difference between the interacting sources are affected by the increasing level of noise rather than by the number of the interacting subsystems. The analysis of real MEG data reveals an interaction between two pairs of sources of central mu and beta rhythms, localizing in the proximity of the left and right central sulci.

Inverse MDS: Inferring Dissimilarity Structure from Multiple Item Arrangements

PubMed Central

Kriegeskorte, Nikolaus; Mur, Marieke

2012-01-01

The pairwise dissimilarities of a set of items can be intuitively visualized by a 2D arrangement of the items, in which the distances reflect the dissimilarities. Such an arrangement can be obtained by multidimensional scaling (MDS). We propose a method for the inverse process: inferring the pairwise dissimilarities from multiple 2D arrangements of items. Perceptual dissimilarities are classically measured using pairwise dissimilarity judgments. However, alternative methods including free sorting and 2D arrangements have previously been proposed. The present proposal is novel (a) in that the dissimilarity matrix is estimated by “inverse MDS” based on multiple arrangements of item subsets, and (b) in that the subsets are designed by an adaptive algorithm that aims to provide optimal evidence for the dissimilarity estimates. The subject arranges the items (represented as icons on a computer screen) by means of mouse drag-and-drop operations. The multi-arrangement method can be construed as a generalization of simpler methods: It reduces to pairwise dissimilarity judgments if each arrangement contains only two items, and to free sorting if the items are categorically arranged into discrete piles. Multi-arrangement combines the advantages of these methods. It is efficient (because the subject communicates many dissimilarity judgments with each mouse drag), psychologically attractive (because dissimilarities are judged in context), and can characterize continuous high-dimensional dissimilarity structures. We present two procedures for estimating the dissimilarity matrix: a simple weighted-aligned-average of the partial dissimilarity matrices and a computationally intensive algorithm, which estimates the dissimilarity matrix by iteratively minimizing the error of MDS-predictions of the subject’s arrangements. The Matlab code for interactive arrangement and dissimilarity estimation is available from the authors upon request. PMID:22848204

Bistability, non-ergodicity, and inhibition in pairwise maximum-entropy models.

PubMed

Rostami, Vahid; Porta Mana, PierGianLuca; Grün, Sonja; Helias, Moritz

2017-10-01

Pairwise maximum-entropy models have been used in neuroscience to predict the activity of neuronal populations, given only the time-averaged correlations of the neuron activities. This paper provides evidence that the pairwise model, applied to experimental recordings, would produce a bimodal distribution for the population-averaged activity, and for some population sizes the second mode would peak at high activities, that experimentally would be equivalent to 90% of the neuron population active within time-windows of few milliseconds. Several problems are connected with this bimodality: 1. The presence of the high-activity mode is unrealistic in view of observed neuronal activity and on neurobiological grounds. 2. Boltzmann learning becomes non-ergodic, hence the pairwise maximum-entropy distribution cannot be found: in fact, Boltzmann learning would produce an incorrect distribution; similarly, common variants of mean-field approximations also produce an incorrect distribution. 3. The Glauber dynamics associated with the model is unrealistically bistable and cannot be used to generate realistic surrogate data. This bimodality problem is first demonstrated for an experimental dataset from 159 neurons in the motor cortex of macaque monkey. Evidence is then provided that this problem affects typical neural recordings of population sizes of a couple of hundreds or more neurons. The cause of the bimodality problem is identified as the inability of standard maximum-entropy distributions with a uniform reference measure to model neuronal inhibition. To eliminate this problem a modified maximum-entropy model is presented, which reflects a basic effect of inhibition in the form of a simple but non-uniform reference measure. This model does not lead to unrealistic bimodalities, can be found with Boltzmann learning, and has an associated Glauber dynamics which incorporates a minimal asymmetric inhibition.

Population Expansion and Genetic Structure in Carcharhinus brevipinna in the Southern Indo-Pacific

PubMed Central

Geraghty, Pascal T.; Williamson, Jane E.; Macbeth, William G.; Wintner, Sabine P.; Harry, Alastair V.; Ovenden, Jennifer R.; Gillings, Michael R.

2013-01-01

Background Quantifying genetic diversity and metapopulation structure provides insights into the evolutionary history of a species and helps develop appropriate management strategies. We provide the first assessment of genetic structure in spinner sharks (Carcharhinus brevipinna), a large cosmopolitan carcharhinid, sampled from eastern and northern Australia and South Africa. Methods and Findings Sequencing of the mitochondrial DNA NADH dehydrogenase subunit 4 gene for 430 individuals revealed 37 haplotypes and moderately high haplotype diversity (h = 0.6770 ±0.025). While two metrics of genetic divergence (ΦST and F ST) revealed somewhat different results, subdivision was detected between South Africa and all Australian locations (pairwise ΦST, range 0.02717–0.03508, p values ≤ 0.0013; pairwise F ST South Africa vs New South Wales = 0.04056, p = 0.0008). Evidence for fine-scale genetic structuring was also detected along Australia’s east coast (pairwise ΦST = 0.01328, p < 0.015), and between south-eastern and northern locations (pairwise ΦST = 0.00669, p < 0.04). Conclusions The Indian Ocean represents a robust barrier to contemporary gene flow in C. brevipinna between Australia and South Africa. Gene flow also appears restricted along a continuous continental margin in this species, with data tentatively suggesting the delineation of two management units within Australian waters. Further sampling, however, is required for a more robust evaluation of the latter finding. Evidence indicates that all sampled populations were shaped by a substantial demographic expansion event, with the resultant high genetic diversity being cause for optimism when considering conservation of this commercially-targeted species in the southern Indo-Pacific. PMID:24086462

Designing and evaluating the MULTICOM protein local and global model quality prediction methods in the CASP10 experiment

PubMed Central

2014-01-01

Background Protein model quality assessment is an essential component of generating and using protein structural models. During the Tenth Critical Assessment of Techniques for Protein Structure Prediction (CASP10), we developed and tested four automated methods (MULTICOM-REFINE, MULTICOM-CLUSTER, MULTICOM-NOVEL, and MULTICOM-CONSTRUCT) that predicted both local and global quality of protein structural models. Results MULTICOM-REFINE was a clustering approach that used the average pairwise structural similarity between models to measure the global quality and the average Euclidean distance between a model and several top ranked models to measure the local quality. MULTICOM-CLUSTER and MULTICOM-NOVEL were two new support vector machine-based methods of predicting both the local and global quality of a single protein model. MULTICOM-CONSTRUCT was a new weighted pairwise model comparison (clustering) method that used the weighted average similarity between models in a pool to measure the global model quality. Our experiments showed that the pairwise model assessment methods worked better when a large portion of models in the pool were of good quality, whereas single-model quality assessment methods performed better on some hard targets when only a small portion of models in the pool were of reasonable quality. Conclusions Since digging out a few good models from a large pool of low-quality models is a major challenge in protein structure prediction, single model quality assessment methods appear to be poised to make important contributions to protein structure modeling. The other interesting finding was that single-model quality assessment scores could be used to weight the models by the consensus pairwise model comparison method to improve its accuracy. PMID:24731387

Designing and evaluating the MULTICOM protein local and global model quality prediction methods in the CASP10 experiment.

PubMed

Cao, Renzhi; Wang, Zheng; Cheng, Jianlin

2014-04-15

Protein model quality assessment is an essential component of generating and using protein structural models. During the Tenth Critical Assessment of Techniques for Protein Structure Prediction (CASP10), we developed and tested four automated methods (MULTICOM-REFINE, MULTICOM-CLUSTER, MULTICOM-NOVEL, and MULTICOM-CONSTRUCT) that predicted both local and global quality of protein structural models. MULTICOM-REFINE was a clustering approach that used the average pairwise structural similarity between models to measure the global quality and the average Euclidean distance between a model and several top ranked models to measure the local quality. MULTICOM-CLUSTER and MULTICOM-NOVEL were two new support vector machine-based methods of predicting both the local and global quality of a single protein model. MULTICOM-CONSTRUCT was a new weighted pairwise model comparison (clustering) method that used the weighted average similarity between models in a pool to measure the global model quality. Our experiments showed that the pairwise model assessment methods worked better when a large portion of models in the pool were of good quality, whereas single-model quality assessment methods performed better on some hard targets when only a small portion of models in the pool were of reasonable quality. Since digging out a few good models from a large pool of low-quality models is a major challenge in protein structure prediction, single model quality assessment methods appear to be poised to make important contributions to protein structure modeling. The other interesting finding was that single-model quality assessment scores could be used to weight the models by the consensus pairwise model comparison method to improve its accuracy.

webPIPSA: a web server for the comparison of protein interaction properties

PubMed Central

Richter, Stefan; Wenzel, Anne; Stein, Matthias; Gabdoulline, Razif R.; Wade, Rebecca C.

2008-01-01

Protein molecular interaction fields are key determinants of protein functionality. PIPSA (Protein Interaction Property Similarity Analysis) is a procedure to compare and analyze protein molecular interaction fields, such as the electrostatic potential. PIPSA may assist in protein functional assignment, classification of proteins, the comparison of binding properties and the estimation of enzyme kinetic parameters. webPIPSA is a web server that enables the use of PIPSA to compare and analyze protein electrostatic potentials. While PIPSA can be run with downloadable software (see http://projects.eml.org/mcm/software/pipsa), webPIPSA extends and simplifies a PIPSA run. This allows non-expert users to perform PIPSA for their protein datasets. With input protein coordinates, the superposition of protein structures, as well as the computation and analysis of electrostatic potentials, is automated. The results are provided as electrostatic similarity matrices from an all-pairwise comparison of the proteins which can be subjected to clustering and visualized as epograms (tree-like diagrams showing electrostatic potential differences) or heat maps. webPIPSA is freely available at: http://pipsa.eml.org. PMID:18420653

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

PubMed Central

2016-01-01

Almost 50 years have passed from the first computer simulations of water, and a large number of molecular models have been proposed since then to elucidate the unique behavior of water across different phases. In this article, we review the recent progress in the development of analytical potential energy functions that aim at correctly representing many-body effects. Starting from the many-body expansion of the interaction energy, specific focus is on different classes of potential energy functions built upon a hierarchy of approximations and on their ability to accurately reproduce reference data obtained from state-of-the-art electronic structure calculations and experimental measurements. We show that most recent potential energy functions, which include explicit short-range representations of two-body and three-body effects along with a physically correct description of many-body effects at all distances, predict the properties of water from the gas to the condensed phase with unprecedented accuracy, thus opening the door to the long-sought “universal model” capable of describing the behavior of water under different conditions and in different environments. PMID:27186804

Sequential strategy to identify a susceptibility gene for schizophrenia: Report of potential linkage on chromosome 22q12-q13.1: Part 1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pulver, A.E.; Wolyniec, P.S.; Lasseter, V.K.

To identify genes responsible for the susceptibility for schizophrenia, and to test the hypothesis that schizophrenia is etiologically heterogeneous, we have studied 39 multiplex families from a systematic sample of schizophrenic patients. Using a complex autosomal dominant model, which considers only those with a diagnosis of schizophrenia or schizoaffective disorder as affected, a random search of the genome for detection of linkage was undertaken. Pairwise linkage analyses suggest a potential linkage (LRH = 34.7 or maximum lod score = 1.54) for one region (22q12-q13.1). Reanalyses, varying parameters in the dominant model, maximized the LRH at 660.7 (maximum lod score 2.82).more » This finding is of sufficient interest to warrant further investigation through collaborative studies. 72 refs., 5 tabs.« less

Transferable Pseudo-Classical Electrons for Aufbau of Atomic Ions

PubMed Central

Ekesan, Solen; Kale, Seyit; Herzfeld, Judith

2014-01-01

Generalizing the LEWIS reactive force field from electron pairs to single electrons, we present LEWIS• in which explicit valence electrons interact with each other and with nuclear cores via pairwise interactions. The valence electrons are independently mobile particles, following classical equations of motion according to potentials modified from Coulombic as required to capture quantum characteristics. As proof of principle, the aufbau of atomic ions is described for diverse main group elements from the first three rows of the periodic table, using a single potential for interactions between electrons of like spin and another for electrons of unlike spin. The electrons of each spin are found to distribute themselves in a fashion akin to the major lobes of the hybrid atomic orbitals, suggesting a pointillist description of the electron density. The broader validity of the LEWIS• force field is illustrated by predicting the vibrational frequencies of diatomic and triatomic hydrogen species. PMID:24752384

Transferable pseudoclassical electrons for aufbau of atomic ions.

PubMed

Ekesan, Solen; Kale, Seyit; Herzfeld, Judith

2014-06-05

Generalizing the LEWIS reactive force field from electron pairs to single electrons, we present LEWIS• in which explicit valence electrons interact with each other and with nuclear cores via pairwise interactions. The valence electrons are independently mobile particles, following classical equations of motion according to potentials modified from Coulombic as required to capture quantum characteristics. As proof of principle, the aufbau of atomic ions is described for diverse main group elements from the first three rows of the periodic table, using a single potential for interactions between electrons of like spin and another for electrons of unlike spin. The electrons of each spin are found to distribute themselves in a fashion akin to the major lobes of the hybrid atomic orbitals, suggesting a pointillist description of the electron density. The broader validity of the LEWIS• force field is illustrated by predicting the vibrational frequencies of diatomic and triatomic hydrogen species. Copyright © 2014 Wiley Periodicals, Inc.

Insight On Colorectal Carcinoma Infiltration by Studying Perilesional Extracellular Matrix

PubMed Central

Nebuloni, Manuela; Albarello, Luca; Andolfo, Annapaola; Magagnotti, Cinzia; Genovese, Luca; Locatelli, Irene; Tonon, Giovanni; Longhi, Erika; Zerbi, Pietro; Allevi, Raffaele; Podestà, Alessandro; Puricelli, Luca; Milani, Paolo; Soldarini, Armando; Salonia, Andrea; Alfano, Massimo

2016-01-01

The extracellular matrix (ECM) from perilesional and colorectal carcinoma (CRC), but not healthy colon, sustains proliferation and invasion of tumor cells. We investigated the biochemical and physical diversity of ECM in pair-wised comparisons of healthy, perilesional and CRC specimens. Progressive linearization and degree of organization of fibrils was observed from healthy to perilesional and CRC ECM, and was associated with a steady increase of stiffness and collagen crosslinking. In the perilesional ECM these modifications coincided with increased vascularization, whereas in the neoplastic ECM they were associated with altered modulation of matrisome proteins, increased content of hydroxylated lysine and lysyl oxidase. This study identifies the increased stiffness and crosslinking of the perilesional ECM predisposing an environment suitable for CRC invasion as a phenomenon associated with vascularization. The increased stiffness of colon areas may represent a new predictive marker of desmoplastic region predisposing to invasion, thus offering new potential application for monitoring adenoma with invasive potential. PMID:26940881

An Assessment of Molecular Dynamic Force Fields for Silica for Use in Simulating Laser Damage Mitigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soules, T F; Gilmer, G H; Matthews, M J

2010-10-21

We compare force fields (FF's) that have been used in molecular dynamic (MD) simulations of silica in order to assess their applicability for use in simulating IR-laser damage mitigation. Although pairwise FF?s obtained by fitting quantum mechanical calculations such as the BKS and CHIK potentials have been shown to reproduce many of the properties of silica including the stability of silica polymorphs and the densification of the liquid, we show that melting temperatures and fictive temperatures are much too high. Softer empirical force fields give liquid and glass properties at experimental temperatures but may not predict all properties important tomore » laser mitigation experiments.« less

Genetic diversity and structure of Megabalanus azoricus in the Azores: Implications for aquaculture management

NASA Astrophysics Data System (ADS)

De Girolamo, Mirko; Torboli, Valentina; Pallavicini, Alberto; Isidro, Eduardo

2017-11-01

Megabalanus azoricus giant barnacles are the most traditional seafood of the Azores archipelago (NE Atlantic). This valuable commercial species has been highly exploited in the past and it is considered one of the key species for the development of aquaculture in the region. Despite the importance for conservation and aquaculture there is still a lack of basic information about M. azoricus genetic diversity and population structure. Here we used seven microsatellites markers to analyse 300 samples collected at six out of nine islands of the Azores archipelago, including also different locations from a single island, to provide information on the scale of genetic diversity and population structure of this species. Parameters like heterozygosity, allelic richness and effective number of alleles indicated a high genetic diversity and variability among islands. Pairwise comparisons and PCoA analysis on FST and Jost's DEST showed significant and evident differentiation among sampling locations. Additionally, AMOVA allocates a small (6.02%) but statistically significant portion of the variance to the among Island level revealing also a weak resolution (1.87%) at finer scale. Additionally Monte Carlo resampling methods indicated the most likely sources of the recruits were the local or adjacent populations. Genetic risks associated with the giant barnacle potential production scheme should be taken into account in a future management plan delimiting, as precautionary measure, this culture at a single island or at groups of islands here identified. Moreover a monitoring strategy should be implemented with the aim to evaluate possible changes in genetic parameters of native populations.

Host adaptation of Chlamydia pecorum towards low virulence evident in co-evolution of the ompA, incA, and ORF663 Loci.

PubMed

Mohamad, Khalil Yousef; Kaltenboeck, Bernhard; Rahman, Kh Shamsur; Magnino, Simone; Sachse, Konrad; Rodolakis, Annie

2014-01-01

Chlamydia (C.) pecorum, an obligate intracellular bacterium, may cause severe diseases in ruminants, swine and koalas, although asymptomatic infections are the norm. Recently, we identified genetic polymorphisms in the ompA, incA and ORF663 genes that potentially differentiate between high-virulence C. pecorum isolates from diseased animals and low-virulence isolates from asymptomatic animals. Here, we expand these findings by including additional ruminant, swine, and koala strains. Coding tandem repeats (CTRs) at the incA locus encoded a variable number of repeats of APA or AGA amino acid motifs. Addition of any non-APA/AGA repeat motif, such as APEVPA, APAVPA, APE, or APAPE, associated with low virulence (P<10-4), as did a high number of amino acids in all incA CTRs (P = 0.0028). In ORF663, high numbers of 15-mer CTRs correlated with low virulence (P = 0.0001). Correction for ompA phylogram position in ORF663 and incA abolished the correlation between genetic changes and virulence, demonstrating co-evolution of ompA, incA, and ORF663 towards low virulence. Pairwise divergence of ompA, incA, and ORF663 among isolates from healthy animals was significantly higher than among strains isolated from diseased animals (P≤10-5), confirming the longer evolutionary path traversed by low-virulence strains. All three markers combined identified 43 unique strains and 4 pairs of identical strains among all 57 isolates tested, demonstrating the suitability of these markers for epidemiological investigations.

Relational learning and transitive expression in aging and amnesia

PubMed Central

D'Angelo, Maria C.; Kamino, Daphne; Ostreicher, Melanie; Moses, Sandra N.; Rosenbaum, R. Shayna

2016-01-01

ABSTRACT Aging has been associated with a decline in relational memory, which is critically supported by the hippocampus. By adapting the transitivity paradigm (Bunsey and Eichenbaum (1996) Nature 379:255‐257), which traditionally has been used in nonhuman animal research, this work examined the extent to which aging is accompanied by deficits in relational learning and flexible expression of relational information. Older adults' performance was additionally contrasted with that of amnesic case DA to understand the critical contributions of the medial temporal lobe, and specifically, the hippocampus, which endures structural and functional changes in healthy aging. Participants were required to select the correct choice item (B versus Y) based on the presented sample item (e.g., A). Pairwise relations must be learned (A‐>B, B‐>C, C‐>D) so that ultimately, the correct relations can be inferred when presented with a novel probe item (A‐>C?Z?). Participants completed four conditions of transitivity that varied in terms of the degree to which the stimuli and the relations among them were known pre‐experimentally. Younger adults, older adults, and DA performed similarly when the condition employed all pre‐experimentally known, semantic, relations. Older adults and DA were less accurate than younger adults when all to‐be‐learned relations were arbitrary. However, accuracy improved for older adults when they could use pre‐experimentally known pairwise relations to express understanding of arbitrary relations as indexed through inference judgments. DA could not learn arbitrary relations nor use existing knowledge to support novel inferences. These results suggest that while aging has often been associated with an emerging decline in hippocampal function, prior knowledge can be used to support novel inferences. However, in case DA, significant damage to the hippocampus likely impaired his ability to learn novel relations, while additional damage to ventromedial prefrontal and anterior temporal regions may have resulted in an inability to use prior knowledge to flexibly express indirect relational knowledge. © 2015 The Authors Hippocampus Published by Wiley Periodicals, Inc. PMID:26234960

Pairwise additivity in the nuclear magnetic resonance interactions of atomic xenon.

PubMed

Hanni, Matti; Lantto, Perttu; Vaara, Juha

2009-04-14

Nuclear magnetic resonance (NMR) of atomic (129/131)Xe is used as a versatile probe of the structure and dynamics of various host materials, due to the sensitivity of the Xe NMR parameters to intermolecular interactions. The principles governing this sensitivity can be investigated using the prototypic system of interacting Xe atoms. In the pairwise additive approximation (PAA), the binary NMR chemical shift, nuclear quadrupole coupling (NQC), and spin-rotation (SR) curves for the xenon dimer are utilized for fast and efficient evaluation of the corresponding NMR tensors in small xenon clusters Xe(n) (n = 2-12). If accurate, the preparametrized PAA enables the analysis of the NMR properties of xenon clusters, condensed xenon phases, and xenon gas without having to resort to electronic structure calculations of instantaneous configurations for n > 2. The binary parameters for Xe(2) at different internuclear distances were obtained at the nonrelativistic Hartree-Fock level of theory. Quantum-chemical (QC) calculations at the corresponding level were used to obtain the NMR parameters of the Xe(n) (n = 2-12) clusters at the equilibrium geometries. Comparison of PAA and QC data indicates that the direct use of the binary property curves of Xe(2) can be expected to be well-suited for the analysis of Xe NMR in the gaseous phase dominated by binary collisions. For use in condensed phases where many-body effects should be considered, effective binary property functions were fitted using the principal components of QC tensors from Xe(n) clusters. Particularly, the chemical shift in Xe(n) is strikingly well-described by the effective PAA. The coordination number Z of the Xe site is found to be the most important factor determining the chemical shift, with the largest shifts being found for high-symmetry sites with the largest Z. This is rationalized in terms of the density of virtual electronic states available for response to magnetic perturbations.

Retinal image mosaicing using the radial distortion correction model

NASA Astrophysics Data System (ADS)

Lee, Sangyeol; Abràmoff, Michael D.; Reinhardt, Joseph M.

2008-03-01

Fundus camera imaging can be used to examine the retina to detect disorders. Similar to looking through a small keyhole into a large room, imaging the fundus with an ophthalmologic camera allows only a limited view at a time. Thus, the generation of a retinal montage using multiple images has the potential to increase diagnostic accuracy by providing larger field of view. A method of mosaicing multiple retinal images using the radial distortion correction (RADIC) model is proposed in this paper. Our method determines the inter-image connectivity by detecting feature correspondences. The connectivity information is converted to a tree structure that describes the spatial relationships between the reference and target images for pairwise registration. The montage is generated by cascading pairwise registration scheme starting from the anchor image downward through the connectivity tree hierarchy. The RADIC model corrects the radial distortion that is due to the spherical-to-planar projection during retinal imaging. Therefore, after radial distortion correction, individual images can be properly mapped onto a montage space by a linear geometric transformation, e.g. affine transform. Compared to the most existing montaging methods, our method is unique in that only a single registration per image is required because of the distortion correction property of RADIC model. As a final step, distance-weighted intensity blending is employed to correct the inter-image differences in illumination encountered when forming the montage. Visual inspection of the experimental results using three mosaicing cases shows our method can produce satisfactory montages.

Computational design of enzyme-ligand binding using a combined energy function and deterministic sequence optimization algorithm.

PubMed

Tian, Ye; Huang, Xiaoqiang; Zhu, Yushan

2015-08-01

Enzyme amino-acid sequences at ligand-binding interfaces are evolutionarily optimized for reactions, and the natural conformation of an enzyme-ligand complex must have a low free energy relative to alternative conformations in native-like or non-native sequences. Based on this assumption, a combined energy function was developed for enzyme design and then evaluated by recapitulating native enzyme sequences at ligand-binding interfaces for 10 enzyme-ligand complexes. In this energy function, the electrostatic interaction between polar or charged atoms at buried interfaces is described by an explicitly orientation-dependent hydrogen-bonding potential and a pairwise-decomposable generalized Born model based on the general side chain in the protein design framework. The energy function is augmented with a pairwise surface-area based hydrophobic contribution for nonpolar atom burial. Using this function, on average, 78% of the amino acids at ligand-binding sites were predicted correctly in the minimum-energy sequences, whereas 84% were predicted correctly in the most-similar sequences, which were selected from the top 20 sequences for each enzyme-ligand complex. Hydrogen bonds at the enzyme-ligand binding interfaces in the 10 complexes were usually recovered with the correct geometries. The binding energies calculated using the combined energy function helped to discriminate the active sequences from a pool of alternative sequences that were generated by repeatedly solving a series of mixed-integer linear programming problems for sequence selection with increasing integer cuts.

Genetic evidence for landscape effects on dispersal in the army ant Eciton burchellii.

PubMed

Soare, Thomas W; Kumar, Anjali; Naish, Kerry A; O'Donnell, Sean

2014-01-01

Inhibited dispersal, leading to reduced gene flow, threatens populations with inbreeding depression and local extinction. Fragmentation may be especially detrimental to social insects because inhibited gene flow has important consequences for cooperation and competition within and among colonies. Army ants have winged males and permanently wingless queens; these traits imply male-biased dispersal. However, army ant colonies are obligately nomadic and have the potential to traverse landscapes. Eciton burchellii, the most regularly nomadic army ant, is a forest interior species: colony raiding activities are limited in the absence of forest cover. To examine whether nomadism and landscape (forest clearing and elevation) affect population genetic structure in a montane E. burchellii population, we reconstructed queen and male genotypes from 25 colonies at seven polymorphic microsatellite loci. Pairwise genetic distances among individuals were compared to pairwise geographical and resistance distances using regressions with permutations, partial Mantel tests and random forests analyses. Although there was no significant spatial genetic structure in queens or males in montane forest, dispersal may be male-biased. We found significant isolation by landscape resistance for queens based on land cover (forest clearing), but not on elevation. Summed colony emigrations over the lifetime of the queen may contribute to gene flow in this species and forest clearing impedes these movements and subsequent gene dispersal. Further forest cover removal may increasingly inhibit Eciton burchellii colony dispersal. We recommend maintaining habitat connectivity in tropical forests to promote population persistence for this keystone species. © 2013 John Wiley & Sons Ltd.

An Investigation of the Overlap Between the ICECAP-A and Five Preference-Based Health-Related Quality of Life Instruments.

PubMed

Engel, Lidia; Mortimer, Duncan; Bryan, Stirling; Lear, Scott A; Whitehurst, David G T

2017-07-01

The ICEpop CAPability measure for Adults (ICECAP-A) is a measure of capability wellbeing developed for use in economic evaluations. It was designed to overcome perceived limitations associated with existing preference-based instruments, where the explicit focus on health-related aspects of quality of life may result in the failure to capture fully the broader benefits of interventions and treatments that go beyond health. The aim of this study was to investigate the extent to which preference-based health-related quality of life (HRQoL) instruments are able to capture aspects of capability wellbeing, as measured by the ICECAP-A. Using data from the Multi Instrument Comparison project, pairwise exploratory factor analyses were conducted to compare the ICECAP-A with five preference-based HRQoL instruments [15D, Assessment of Quality of Life 8-dimension (AQoL-8D), EQ-5D-5L, Health Utilities Index Mark 3 (HUI-3), and SF-6D]. Data from 6756 individuals were used in the analyses. The ICECAP-A provides information above that garnered from most commonly used preference-based HRQoL instruments. The exception was the AQoL-8D; more common factors were identified between the ICECAP-A and AQoL-8D compared with the other pairwise analyses. Further investigations are needed to explore the extent and potential implications of 'double counting' when applying the ICECAP-A alongside health-related preference-based instruments.

Non-random assembly of bacterioplankton communities in the subtropical north pacific ocean.

PubMed

Eiler, Alexander; Hayakawa, Darin H; Rappé, Michael S

2011-01-01

The exploration of bacterial diversity in the global ocean has revealed new taxa and previously unrecognized metabolic potential; however, our understanding of what regulates this diversity is limited. Using terminal restriction fragment length polymorphism (T-RFLP) data from bacterial small-subunit ribosomal RNA genes we show that, independent of depth and time, a large fraction of bacterioplankton co-occurrence patterns are non-random in the oligotrophic North Pacific subtropical gyre (NPSG). Pair-wise correlations of all identified operational taxonomic units (OTUs) revealed a high degree of significance, with 6.6% of the pair-wise co-occurrences being negatively correlated and 20.7% of them being positive. The most abundant OTUs, putatively identified as Prochlorococcus, SAR11, and SAR116 bacteria, were among the most correlated OTUs. As expected, bacterial community composition lacked statistically significant patterns of seasonality in the mostly stratified water column except in a few depth horizons of the sunlit surface waters, with higher frequency variations in community structure apparently related to populations associated with the deep chlorophyll maximum. Communities were structured vertically into epipelagic, mesopelagic, and bathypelagic populations. Permutation-based statistical analyses of T-RFLP data and their corresponding metadata revealed a broad range of putative environmental drivers controlling bacterioplankton community composition in the NPSG, including concentrations of inorganic nutrients and phytoplankton pigments. Together, our results suggest that deterministic forces such as environmental filtering and interactions among taxa determine bacterioplankton community patterns, and consequently affect ecosystem functions in the NPSG.

Age-Related Changes in Pharyngeal Lumen Size: A Retrospective MRI Analysis.

PubMed

Molfenter, Sonja M; Amin, M R; Branski, R C; Brumm, J D; Hagiwara, M; Roof, S A; Lazarus, C L

2015-06-01

Age-related loss of muscle bulk and strength (sarcopenia) is often cited as a potential mechanism underlying age-related changes in swallowing. Our goal was to explore this phenomenon in the pharynx, specifically, by measuring pharyngeal wall thickness and pharyngeal lumen area in a sample of young versus older women. MRI scans of the neck were retrospectively reviewed from 60 women equally stratified into three age groups (20s, 60s, 70+). Four de-identified slices were extracted per scan for randomized, blinded analysis: one mid-sagittal and three axial slices were selected at the anterior inferior border of C2 and C3, and at the pit of the vallecula. Pixel-based measures of pharyngeal wall thickness and pharyngeal lumen area were completed using ImageJ and then converted to metric units. Measures of pharyngeal wall thickness and pharyngeal lumen area were compared between age groups with one-way ANOVAs using Sidak adjustments for post-hoc pairwise comparisons. A significant main effect for age was observed across all variables whereby pharyngeal wall thickness decreased and pharyngeal lumen area increased with advancing age. Pairwise comparisons revealed significant differences between 20s versus 70+ for all variables and 20s versus 60s for all variables except those measured at C2. Effect sizes ranged from 0.54 to 1.34. Consistent with existing sacropenia literature, the pharyngeal muscles appear to atrophy with age and consequently, the size of the pharyngeal lumen increases.

Geometric measure of pairwise quantum discord for superpositions of multipartite generalized coherent states

NASA Astrophysics Data System (ADS)

Daoud, M.; Ahl Laamara, R.

2012-07-01

We give the explicit expressions of the pairwise quantum correlations present in superpositions of multipartite coherent states. A special attention is devoted to the evaluation of the geometric quantum discord. The dynamics of quantum correlations under a dephasing channel is analyzed. A comparison of geometric measure of quantum discord with that of concurrence shows that quantum discord in multipartite coherent states is more resilient to dissipative environments than is quantum entanglement. To illustrate our results, we consider some special superpositions of Weyl-Heisenberg, SU(2) and SU(1,1) coherent states which interpolate between Werner and Greenberger-Horne-Zeilinger states.

Anisotropic Invariance and the Distribution of Quantum Correlations.

PubMed

Cheng, Shuming; Hall, Michael J W

2017-01-06

We report the discovery of two new invariants for three-qubit states which, similarly to the three-tangle, are invariant under local unitary transformations and permutations of the parties. These quantities have a direct interpretation in terms of the anisotropy of pairwise spin correlations. Applications include a universal ordering of pairwise quantum correlation measures for pure three-qubit states; trade-off relations for anisotropy, three-tangle and Bell nonlocality; strong monogamy relations for Bell inequalities, Einstein-Podolsky-Rosen steering inequalities, geometric discord and fidelity of remote state preparation (including results for arbitrary three-party states); and a statistical and reference-frame-independent form of quantum secret sharing.

Anisotropic Invariance and the Distribution of Quantum Correlations

NASA Astrophysics Data System (ADS)

Cheng, Shuming; Hall, Michael J. W.

2017-01-01

We report the discovery of two new invariants for three-qubit states which, similarly to the three-tangle, are invariant under local unitary transformations and permutations of the parties. These quantities have a direct interpretation in terms of the anisotropy of pairwise spin correlations. Applications include a universal ordering of pairwise quantum correlation measures for pure three-qubit states; trade-off relations for anisotropy, three-tangle and Bell nonlocality; strong monogamy relations for Bell inequalities, Einstein-Podolsky-Rosen steering inequalities, geometric discord and fidelity of remote state preparation (including results for arbitrary three-party states); and a statistical and reference-frame-independent form of quantum secret sharing.

N -term pairwise-correlation inequalities, steering, and joint measurability

NASA Astrophysics Data System (ADS)

Karthik, H. S.; Devi, A. R. Usha; Tej, J. Prabhu; Rajagopal, A. K.; Sudha, Narayanan, A.

2017-05-01

Chained inequalities involving pairwise correlations of qubit observables in the equatorial plane are constructed based on the positivity of a sequence of moment matrices. When a jointly measurable set of positive-operator-valued measures (POVMs) is employed in the first measurement of every pair of sequential measurements, the chained pairwise correlations do not violate the classical bound imposed by the moment matrix positivity. We find that incompatibility of the set of POVMs employed in first measurements is only necessary, but not sufficient, in general, for the violation of the inequality. On the other hand, there exists a one-to-one equivalence between the degree of incompatibility (which quantifies the joint measurability) of the equatorial qubit POVMs and the optimal violation of a nonlocal steering inequality, proposed by Jones and Wiseman [S. J. Jones and H. M. Wiseman, Phys. Rev. A 84, 012110 (2011), 10.1103/PhysRevA.84.012110]. To this end, we construct a local analog of this steering inequality in a single-qubit system and show that its violation is a mere reflection of measurement incompatibility of equatorial qubit POVMs, employed in first measurements in the sequential unsharp-sharp scheme.

Tools for Protecting the Privacy of Specific Individuals in Video

NASA Astrophysics Data System (ADS)

Chen, Datong; Chang, Yi; Yan, Rong; Yang, Jie

2007-12-01

This paper presents a system for protecting the privacy of specific individuals in video recordings. We address the following two problems: automatic people identification with limited labeled data, and human body obscuring with preserved structure and motion information. In order to address the first problem, we propose a new discriminative learning algorithm to improve people identification accuracy using limited training data labeled from the original video and imperfect pairwise constraints labeled from face obscured video data. We employ a robust face detection and tracking algorithm to obscure human faces in the video. Our experiments in a nursing home environment show that the system can obtain a high accuracy of people identification using limited labeled data and noisy pairwise constraints. The study result indicates that human subjects can perform reasonably well in labeling pairwise constraints with the face masked data. For the second problem, we propose a novel method of body obscuring, which removes the appearance information of the people while preserving rich structure and motion information. The proposed approach provides a way to minimize the risk of exposing the identities of the protected people while maximizing the use of the captured data for activity/behavior analysis.

Measuring pair-wise molecular interactions in a complex mixture

NASA Astrophysics Data System (ADS)

Chakraborty, Krishnendu; Varma, Manoj M.; Venkatapathi, Murugesan

2016-03-01

Complex biological samples such as serum contain thousands of proteins and other molecules spanning up to 13 orders of magnitude in concentration. Present measurement techniques do not permit the analysis of all pair-wise interactions between the components of such a complex mixture to a given target molecule. In this work we explore the use of nanoparticle tags which encode the identity of the molecule to obtain the statistical distribution of pair-wise interactions using their Localized Surface Plasmon Resonance (LSPR) signals. The nanoparticle tags are chosen such that the binding between two molecules conjugated to the respective nanoparticle tags can be recognized by the coupling of their LSPR signals. This numerical simulation is done by DDA to investigate this approach using a reduced system consisting of three nanoparticles (a gold ellipsoid with aspect ratio 2.5 and short axis 16 nm, and two silver ellipsoids with aspect ratios 3 and 2 and short axes 8 nm and 10 nm respectively) and the set of all possible dimers formed between them. Incident light was circularly polarized and all possible particle and dimer orientations were considered. We observed that minimum peak separation between two spectra is 5 nm while maximum is 184nm.

Random Partition Distribution Indexed by Pairwise Information

PubMed Central

Dahl, David B.; Day, Ryan; Tsai, Jerry W.

2017-01-01

We propose a random partition distribution indexed by pairwise similarity information such that partitions compatible with the similarities are given more probability. The use of pairwise similarities, in the form of distances, is common in some clustering algorithms (e.g., hierarchical clustering), but we show how to use this type of information to define a prior partition distribution for flexible Bayesian modeling. A defining feature of the distribution is that it allocates probability among partitions within a given number of subsets, but it does not shift probability among sets of partitions with different numbers of subsets. Our distribution places more probability on partitions that group similar items yet keeps the total probability of partitions with a given number of subsets constant. The distribution of the number of subsets (and its moments) is available in closed-form and is not a function of the similarities. Our formulation has an explicit probability mass function (with a tractable normalizing constant) so the full suite of MCMC methods may be used for posterior inference. We compare our distribution with several existing partition distributions, showing that our formulation has attractive properties. We provide three demonstrations to highlight the features and relative performance of our distribution. PMID:29276318

[Analysis of variance of repeated data measured by water maze with SPSS].

PubMed

Qiu, Hong; Jin, Guo-qin; Jin, Ru-feng; Zhao, Wei-kang

2007-01-01

To introduce the method of analyzing repeated data measured by water maze with SPSS 11.0, and offer a reference statistical method to clinical and basic medicine researchers who take the design of repeated measures. Using repeated measures and multivariate analysis of variance (ANOVA) process of the general linear model in SPSS and giving comparison among different groups and different measure time pairwise. Firstly, Mauchly's test of sphericity should be used to judge whether there were relations among the repeatedly measured data. If any (P

Searching for collective behavior in a large network of sensory neurons.

PubMed

Tkačik, Gašper; Marre, Olivier; Amodei, Dario; Schneidman, Elad; Bialek, William; Berry, Michael J

2014-01-01

Maximum entropy models are the least structured probability distributions that exactly reproduce a chosen set of statistics measured in an interacting network. Here we use this principle to construct probabilistic models which describe the correlated spiking activity of populations of up to 120 neurons in the salamander retina as it responds to natural movies. Already in groups as small as 10 neurons, interactions between spikes can no longer be regarded as small perturbations in an otherwise independent system; for 40 or more neurons pairwise interactions need to be supplemented by a global interaction that controls the distribution of synchrony in the population. Here we show that such "K-pairwise" models--being systematic extensions of the previously used pairwise Ising models--provide an excellent account of the data. We explore the properties of the neural vocabulary by: 1) estimating its entropy, which constrains the population's capacity to represent visual information; 2) classifying activity patterns into a small set of metastable collective modes; 3) showing that the neural codeword ensembles are extremely inhomogenous; 4) demonstrating that the state of individual neurons is highly predictable from the rest of the population, allowing the capacity for error correction.

Active learning for semi-supervised clustering based on locally linear propagation reconstruction.

PubMed

Chang, Chin-Chun; Lin, Po-Yi

2015-03-01

The success of semi-supervised clustering relies on the effectiveness of side information. To get effective side information, a new active learner learning pairwise constraints known as must-link and cannot-link constraints is proposed in this paper. Three novel techniques are developed for learning effective pairwise constraints. The first technique is used to identify samples less important to cluster structures. This technique makes use of a kernel version of locally linear embedding for manifold learning. Samples neither important to locally linear propagation reconstructions of other samples nor on flat patches in the learned manifold are regarded as unimportant samples. The second is a novel criterion for query selection. This criterion considers not only the importance of a sample to expanding the space coverage of the learned samples but also the expected number of queries needed to learn the sample. To facilitate semi-supervised clustering, the third technique yields inferred must-links for passing information about flat patches in the learned manifold to semi-supervised clustering algorithms. Experimental results have shown that the learned pairwise constraints can capture the underlying cluster structures and proven the feasibility of the proposed approach. Copyright © 2014 Elsevier Ltd. All rights reserved.

Pairwise registration of TLS point clouds using covariance descriptors and a non-cooperative game

NASA Astrophysics Data System (ADS)

Zai, Dawei; Li, Jonathan; Guo, Yulan; Cheng, Ming; Huang, Pengdi; Cao, Xiaofei; Wang, Cheng

2017-12-01

It is challenging to automatically register TLS point clouds with noise, outliers and varying overlap. In this paper, we propose a new method for pairwise registration of TLS point clouds. We first generate covariance matrix descriptors with an adaptive neighborhood size from point clouds to find candidate correspondences, we then construct a non-cooperative game to isolate mutual compatible correspondences, which are considered as true positives. The method was tested on three models acquired by two different TLS systems. Experimental results demonstrate that our proposed adaptive covariance (ACOV) descriptor is invariant to rigid transformation and robust to noise and varying resolutions. The average registration errors achieved on three models are 0.46 cm, 0.32 cm and 1.73 cm, respectively. The computational times cost on these models are about 288 s, 184 s and 903 s, respectively. Besides, our registration framework using ACOV descriptors and a game theoretic method is superior to the state-of-the-art methods in terms of both registration error and computational time. The experiment on a large outdoor scene further demonstrates the feasibility and effectiveness of our proposed pairwise registration framework.

A Pairwise Naïve Bayes Approach to Bayesian Classification.

PubMed

Asafu-Adjei, Josephine K; Betensky, Rebecca A

2015-10-01

Despite the relatively high accuracy of the naïve Bayes (NB) classifier, there may be several instances where it is not optimal, i.e. does not have the same classification performance as the Bayes classifier utilizing the joint distribution of the examined attributes. However, the Bayes classifier can be computationally intractable due to its required knowledge of the joint distribution. Therefore, we introduce a "pairwise naïve" Bayes (PNB) classifier that incorporates all pairwise relationships among the examined attributes, but does not require specification of the joint distribution. In this paper, we first describe the necessary and sufficient conditions under which the PNB classifier is optimal. We then discuss sufficient conditions for which the PNB classifier, and not NB, is optimal for normal attributes. Through simulation and actual studies, we evaluate the performance of our proposed classifier relative to the Bayes and NB classifiers, along with the HNB, AODE, LBR and TAN classifiers, using normal density and empirical estimation methods. Our applications show that the PNB classifier using normal density estimation yields the highest accuracy for data sets containing continuous attributes. We conclude that it offers a useful compromise between the Bayes and NB classifiers.

Impaired inference in a case of developmental amnesia.

PubMed

D'Angelo, Maria C; Rosenbaum, R Shayna; Ryan, Jennifer D

2016-10-01

Amnesia is associated with impairments in relational memory, which is critically supported by the hippocampus. By adapting the transitivity paradigm, we previously showed that age-related impairments in inference were mitigated when judgments could be predicated on known pairwise relations, however, such advantages were not observed in the adult-onset amnesic case D.A. Here, we replicate and extend this finding in a developmental amnesic case (N.C.), who also shows impaired relational learning and transitive expression. Unlike D.A., N.C.'s damage affected the extended hippocampal system and diencephalic structures, and does not extend to neocortical areas that are affected in D.A. Critically, despite their differences in etiology and affected structures, N.C. and D.A. perform similarly on the task. N.C. showed intact pairwise knowledge, suggesting that he is able to use existing semantic information, but this semantic knowledge was insufficient to support transitive expression. The present results suggest a critical role for regions connected to the hippocampus and/or medial prefrontal cortex in inference beyond learning of pairwise relations. © 2016 The Authors Hippocampus Published by Wiley Periodicals, Inc. © 2016 The Authors. Wiley Periodicals, Inc.

Does the parasite-mediated selection drive the MHC class IIB diversity in wild populations of European chub (Squalius cephalus)?

PubMed

Seifertová, Mária; Jarkovský, Jiří; Šimková, Andrea

2016-04-01

The genes of major histocompatibility complex (MHC) provide an excellent opportunity to study host-parasite relationships because they are expected to evolve in response to parasites and variation in parasite communities. In this study, we investigated the potential role of parasite-mediated selection acting on MHC class IIB (DAB) genes in European chub (Squalius cephalus) natural populations. We found significant differences between populations in metazoan parasites, neutral and adaptive genetic diversities. The analyses based on pairwise data revealed that populations with dissimilar MHC allelic profiles were geographically distant populations with significantly different diversity in microsatellites and a dissimilar composition of parasite communities. The results from the generalized estimating equations method (GEE) on the level of individuals revealed that metazoan parasite load in European chub was influenced by the diversity of DAB alleles as well as by the diversity of neutral genetic markers and host traits reflecting condition and immunocompetence. The multivariate co-inertia analysis showed specific associations between DAB alleles and parasite species. DAB1-like alleles were more involved in associations with ectoparasites, while DAB3-like alleles were positively associated with endoparasites which could suggest potential differences between DAB genes caused by different selection pressure. Our study revealed that parasite-mediated selection is not the only variable affecting MHC diversity in European chub; however, we strongly support the role of neutral processes as the main driver of DAB diversity across populations. In addition, our study contributes to the understanding of the evolution of MHC genes in wild living fish.

Multi-walled carbon nanotube-induced gene signatures in the mouse lung: potential predictive value for human lung cancer risk and prognosis

PubMed Central

Guo, Nancy L; Wan, Ying-Wooi; Denvir, James; Porter, Dale W; Pacurari, Maricica; Wolfarth, Michael G; Castranova, Vincent; Qian, Yong

2012-01-01

Concerns over the potential for multi-walled carbon nanotubes (MWCNT) to induce lung carcinogenesis have emerged. This study sought to (1) identify gene expression signatures in the mouse lungs following pharyngeal aspiration of well-dispersed MWCNT and (2) determine if these genes were associated with human lung cancer risk and progression. Genome-wide mRNA expression profiles were analyzed in mouse lungs (n=160) exposed to 0, 10, 20, 40, or 80 µg of MWCNT by pharyngeal aspiration at 1, 7, 28, and 56 days post-exposure. By using pairwise-Statistical Analysis of Microarray (SAM) and linear modeling, 24 genes were selected, which have significant changes in at least two time points, have a more than 1.5 fold change at all doses, and are significant in the linear model for the dose or the interaction of time and dose. Additionally, a 38-gene set was identified as related to cancer from 330 genes differentially expressed at day 56 post-exposure in functional pathway analysis. Using the expression profiles of the cancer-related gene set in 8 mice at day 56 post-exposure to 10 µg of MWCNT, a nearest centroid classification accurately predicts human lung cancer survival with a significant hazard ratio in training set (n=256) and test set (n=186). Furthermore, both gene signatures were associated with human lung cancer risk (n=164) with significant odds ratios. These results may lead to development of a surveillance approach for early detection of lung cancer and prognosis associated with MWCNT in the workplace. PMID:22891886

Acid base properties of cyanobacterial surfaces I: Influences of growth phase and nitrogen metabolism on cell surface reactivity

NASA Astrophysics Data System (ADS)

Lalonde, S. V.; Smith, D. S.; Owttrim, G. W.; Konhauser, K. O.

2008-03-01

Significant efforts have been made to elucidate the chemical properties of bacterial surfaces for the purposes of refining surface complexation models that can account for their metal sorptive behavior under diverse conditions. However, the influence of culturing conditions on surface chemical parameters that are modeled from the potentiometric titration of bacterial surfaces has received little regard. While culture age and metabolic pathway have been considered as factors potentially influencing cell surface reactivity, statistical treatments have been incomplete and variability has remained unconfirmed. In this study, we employ potentiometric titrations to evaluate variations in bacterial surface ligand distributions using live cells of the sheathless cyanobacterium Anabaena sp. strain PCC 7120, grown under a variety of batch culture conditions. We evaluate the ability for a single set of modeled parameters, describing acid-base surface properties averaged over all culture conditions tested, to accurately account for the ligand distributions modeled for each individual culture condition. In addition to considering growth phase, we assess the role of the various assimilatory nitrogen metabolisms available to this organism as potential determinants of surface reactivity. We observe statistically significant variability in site distribution between the majority of conditions assessed. By employing post hoc Tukey-Kramer analysis for all possible pair-wise condition comparisons, we conclude that the average parameters are inadequate for the accurate chemical description of this cyanobacterial surface. It was determined that for this Gram-negative bacterium in batch culture, ligand distributions were influenced to a greater extent by nitrogen assimilation pathway than by growth phase.

Harnessing Reddit to Understand the Written-Communication Challenges Experienced by Individuals With Mental Health Disorders: Analysis of Texts From Mental Health Communities.

PubMed

Park, Albert; Conway, Mike

2018-04-10

Mental disorders such as depression, bipolar disorder, and schizophrenia are common, incapacitating, and have the potential to be fatal. Despite the prevalence and gravity of mental disorders, our knowledge concerning everyday challenges associated with them is relatively limited. One of the most studied deficits related to everyday challenges is language impairment, yet we do not know how mental disorders can impact common forms of written communication, for example, social media. The aims of this study were to investigate written communication challenges manifest in online mental health communities focusing on depression, bipolar disorder, and schizophrenia, as well as the impact of participating in these online mental health communities on written communication. As the control, we selected three online health communities focusing on positive emotion, exercising, and weight management. We examined lexical diversity and readability, both important features for measuring the quality of writing. We used four well-established readability metrics that consider word frequencies and syntactic complexity to measure writers' written communication ability. We then measured the lexical diversity by calculating the percentage of unique words in posts. To compare lexical diversity and readability among communities, we first applied pairwise independent sample t tests, followed by P value adjustments using the prespecified Hommel procedure to adjust for multiple comparison. To measure the changes, we applied linear least squares regression to the readability and lexical diversity scores against the interaction sequence for each member, followed by pairwise independent sample t tests and P value adjustments. Given the large sample of members, we also report effect sizes and 95% CIs for the pairwise comparisons. On average, members of depression, bipolar disorder, and schizophrenia communities showed indications of difficulty expressing their ideas compared with three other online health communities. Our results also suggest that participating in these platforms has the potential to improve members' written communication. For example, members of all three mental health communities showed statistically significant improvement in both lexical diversity and readability compared with members of the OHC focusing on positive emotion. We provide new insights into the written communication challenges faced by individuals suffering from depression, bipolar disorder, and schizophrenia. A comparison with three other online health communities suggests that written communication in mental health communities is significantly more difficult to read, while also consisting of a significantly less diverse lexicon. We contribute practical suggestions for utilizing our findings in Web-based communication settings to enhance members' communicative experience. We consider these findings to be an important step toward understanding and addressing everyday written communication challenges among individuals suffering from mental disorders. ©Albert Park, Mike Conway. Originally published in the Journal of Medical Internet Research (http://www.jmir.org), 10.04.2018.

SO(4) algebraic approach to the three-body bound state problem in two dimensions

NASA Astrophysics Data System (ADS)

Dmitrašinović, V.; Salom, Igor

2014-08-01

We use the permutation symmetric hyperspherical three-body variables to cast the non-relativistic three-body Schrödinger equation in two dimensions into a set of (possibly decoupled) differential equations that define an eigenvalue problem for the hyper-radial wave function depending on an SO(4) hyper-angular matrix element. We express this hyper-angular matrix element in terms of SO(3) group Clebsch-Gordan coefficients and use the latter's properties to derive selection rules for potentials with different dynamical/permutation symmetries. Three-body potentials acting on three identical particles may have different dynamical symmetries, in order of increasing symmetry, as follows: (1) S3 ⊗ OL(2), the permutation times rotational symmetry, that holds in sums of pairwise potentials, (2) O(2) ⊗ OL(2), the so-called "kinematic rotations" or "democracy symmetry" times rotational symmetry, that holds in area-dependent potentials, and (3) O(4) dynamical hyper-angular symmetry, that holds in hyper-radial three-body potentials. We show how the different residual dynamical symmetries of the non-relativistic three-body Hamiltonian lead to different degeneracies of certain states within O(4) multiplets.

Simulation of hydrodynamically interacting particles near a no-slip boundary

NASA Astrophysics Data System (ADS)

Swan, James W.; Brady, John F.

2007-11-01

The dynamics of spherical particles near a single plane wall are computed using an extension of the Stokesian dynamics method that includes long-range many-body and pairwise lubrication interactions between the spheres and the wall in Stokes flow. Extra care is taken to ensure that the mobility and resistance tensors are symmetric, positive, and definite—something which is ineluctable for particles in low-Reynolds-number flows. We discuss why two previous simulation methods for particles near a plane wall, one using multipole expansions and the other using the Rotne-Prager tensor, fail to produce symmetric resistance and mobility tensors. Additionally, we offer some insight on how the Stokesian dynamics paradigm might be extended to study the dynamics of particles in any confining geometry.

Restoring fish ecological quality in estuaries: Implication of interactive and cumulative effects among anthropogenic stressors.

PubMed

Teichert, Nils; Borja, Angel; Chust, Guillem; Uriarte, Ainhize; Lepage, Mario

2016-01-15

Estuaries are subjected to multiple anthropogenic stressors, which have additive, antagonistic or synergistic effects. Current challenges include the use of large databases of biological monitoring surveys (e.g. the European Water Framework Directive) to help environmental managers prioritizing restoration measures. This study investigated the impact of nine stressor categories on the fish ecological status derived from 90 estuaries of the North East Atlantic countries. We used a random forest model to: 1) detect the dominant stressors and their non-linear effects; 2) evaluate the ecological benefits expected from reducing pressure from stressors; and 3) investigate the interactions among stressors. Results showed that largest restoration benefits were expected when mitigating water pollution and oxygen depletion. Non-additive effects represented half of pairwise interactions among stressors, and antagonisms were the most common. Dredged sediments, flow changes and oxygen depletion were predominantly implicated in non-additive interactions, whereas the remainder stressors often showed additive impacts. The prevalence of interactive impacts reflects a complex scenario for estuaries management; hence, we proposed a step-by-step restoration scheme focusing on the mitigation of stressors providing the maximum of restoration benefits under a multi-stress context. Copyright © 2015 Elsevier B.V. All rights reserved.

Artificial intelligence: Collective behaviors of synthetic micromachines

NASA Astrophysics Data System (ADS)

Duan, Wentao

Synthetic nano- and micromotors function through the conversion of chemical free energy or forms of energy into mechanical motion. Ever since the first reports, such motors have been the subject of growing interest. In addition to motility in response to gradients, these motors interact with each other, resulting in emergent collective behavior like schooling, exclusion, and predator-prey. However, most of these systems only exhibit a single type of collective behavior in response to a certain stimuli. The research projects in the disseratation aim at designing synthetic micromotors that can exhibit transition between various collective behaviors in response to different stimuli, as well as quantitative understanding on the pairwise interaction and propulsion mechanism of such motors. Chapter 1 offers an overview on development of synthetic micromachines. Interactions and collective behaviors of micromotors are also summarized and included. Chapter 2 presents a silver orthophosphate microparticle system that exhibits collective behaviors. Transition between two collective patterns, clustering and dispersion, can be triggered by shift in chemical equilibrium upon the addition or removal of ammonia, in response to UV light, or under two orthogonal stimuli (UV and acoustic field) and powering mechanisms. The transitions can be explained by the self-diffusiophoresis mechanism resulting from either ionic or neutral solute gradients. Potential applications of the reported system in logic gates, microscale pumping, and hierarchical assembly have been demonstrated. Chapter 3 introduces a self-powered oscillatory micromotor system in which active colloids form clusters whose size changes periodically. The system consists of an aqueous suspension of silver orthophosphate particles under UV radiation, in the presence of a mixture of glucose and hydrogen peroxide. The colloid particles first attract with each other to form clusters. After a lag time of around 5min, chemical oscillation initiates, and triggers periodic change of the associated self-diffusiophoretic effects as well as interactions between particles. As a result, dispersion and clustering of particles take place alternatively, and sizes of colloidal clusters vary periodically together with local colloid concentration, formulating a namely "colloidal clock". In the system, oscillation can propagate from individual clusters to nearby clusters, and there can exist more than one oscillation frequencies in one system, possibly due to different local particle concentrations or cluster size. Chapter 4 quantitatively investigates the influence of pairwise interaction between motors on their diffusional behaviors by analyzing motion of light-powered silver chloride particles. Powered by UV light, nano/micrometer-sized silver chloride (AgCl) particles exhibit autonomous movement and form "schools" in aqueous solution. Motion of these AgCl particles are tracked and analyzed. AgCl particles exhibit ballistic motion at short time intervals that transition to enhanced diffusive motion as the time interval is increased. The onset of this transition was found to occur more quickly for particles with more neighbors. If the active particles became "trapped" in a formed "school", the diffusive behavior further changes to subdiffusion. The correlation between these transitions and the number of neighboring particles was verified by simulation, and confirms the influence of pairwise interaction between motors. Chapter 5 aims at quantitative understanding on the self-diffusiophoresis propulsion mechanism through numerical simulation with COMSOL Multiphysics. A self-powered micropump based on ion-exchange is chosen as the experimental model system. Weakly acidicform ion-exchange resin can function as self-powered micropumps in aqueous solution, manipulating fluid flow at vicinity and transporting inert tracer colloids. Pumping direction in the system can be dynamically altered in response to pH change: lower pH leads to outward pumping, and higer pH results in inward particle motion. A COMSOL Multiphysics model is built with different boundary conditions and parameters, in accordance with the experimental system. The reasonable agreement between experimental and simulation results confirms self-diffusiophoresis as the powering mechanism. By varing parameters, the model also suggests possible routes to tune the performance of the micropump. COMSOL simulations on micropumps that are based on density-driven mechanism are also included.

Pairwise comparisons and visual perceptions of equal area polygons.

PubMed

Adamic, P; Babiy, V; Janicki, R; Kakiashvili, T; Koczkodaj, W W; Tadeusiewicz, R

2009-02-01

The number of studies related to visual perception has been plentiful in recent years. Participants rated the areas of five randomly generated shapes of equal area, using a reference unit area that was displayed together with the shapes. Respondents were 179 university students from Canada and Poland. The average error estimated by respondents using the unit square was 25.75%. The error was substantially decreased to 5.51% when the shapes were compared to one another in pairs. This gain of 20.24% for this two-dimensional experiment was substantially better than the 11.78% gain reported in the previous one-dimensional experiments. This is the first statistically sound two-dimensional experiment demonstrating that pairwise comparisons improve accuracy.

Relay entanglement and clusters of correlated spins

NASA Astrophysics Data System (ADS)

Doronin, S. I.; Zenchuk, A. I.

2018-06-01

Considering a spin-1/2 chain, we suppose that the entanglement passes from a given pair of particles to another one, thus establishing the relay transfer of entanglement along the chain. Therefore, we introduce the relay entanglement as a sum of all pairwise entanglements in a spin chain. For more detailed studying the effects of remote pairwise entanglements, we use the partial sums collecting entanglements between the spins separated by up to a certain number of nodes. The problem of entangled cluster formation is considered, and the geometric mean entanglement is introduced as a characteristic of quantum correlations in a cluster. Generally, the lifetime of a cluster decreases with an increase in its size.

Broadband continuous wave source localization via pair-wise, cochleagram processing

NASA Astrophysics Data System (ADS)

Nosal, Eva-Marie; Frazer, L. Neil

2005-04-01

A pair-wise processor has been developed for the passive localization of broadband continuous-wave underwater sources. The algorithm uses sparse hydrophone arrays and does not require previous knowledge of the source signature. It is applicable in multiple source situations. A spectrogram/cochleagram version of the algorithm has been developed in order to utilize higher frequencies at longer ranges where signal incoherence, and limited computational resources, preclude the use of full waveforms. Simulations demonstrating the robustness of the algorithm with respect to noise and environmental mismatch will be presented, together with initial results from the analysis of humpback whale song recorded at the Pacific Missile Range Facility off Kauai. [Work supported by MHPCC and ONR.

Dynamic facial expression recognition based on geometric and texture features

NASA Astrophysics Data System (ADS)

Li, Ming; Wang, Zengfu

2018-04-01

Recently, dynamic facial expression recognition in videos has attracted growing attention. In this paper, we propose a novel dynamic facial expression recognition method by using geometric and texture features. In our system, the facial landmark movements and texture variations upon pairwise images are used to perform the dynamic facial expression recognition tasks. For one facial expression sequence, pairwise images are created between the first frame and each of its subsequent frames. Integration of both geometric and texture features further enhances the representation of the facial expressions. Finally, Support Vector Machine is used for facial expression recognition. Experiments conducted on the extended Cohn-Kanade database show that our proposed method can achieve a competitive performance with other methods.

Selection of a suitable method for the preparation of polymeric nanoparticles: multi-criteria decision making approach.

PubMed

Krishnamoorthy, Kannan; Mahalingam, Manikandan

2015-03-01

The present study is aimed to select the suitable method for preparation of camptothecin loaded polymeric nanoparticles by utilizing the multi-criteria decision making method. Novel approaches of drug delivery by formulation using nanotechnology are revolutionizing the future of medicine. Recent years have witnessed unprecedented growth of research and application in the area of nanotechnology. Nanoparticles have become an important area of research in the field of drug delivery because they have the ability to deliver a wide range of drug to varying areas of body. Despite of extensive research and development, polymeric nanoparticles are frequently used to improve the therapeutic effect of drugs. A number of techniques are available for the preparation of polymeric nanoparticles. The Analytical Hierarchy Process (AHP) is a method for decision making, which are derived from individual judgements for qualitative factors, using the pair-wise comparison matrix. In AHP, a decision hierarchy is constructed with a goal, criteria and alternatives. The model uses three main criteria 1) Instrument, 2) Process and Output and 3) Cost. In addition, there are eight sub-criteria's as well as eight alternatives. Pair-wise comparison matrixes are used to obtain the overall priority weight and ranking for the selection of suitable method. Nanoprecipitation technique is the most suitable method for the preparation of camptothecin loaded polymeric nanoparticles with the highest overall priority weight of 0.297 CONCLUSION: In particular, the result indicates that the priority weights obtained from AHP could be defined as a multiple output for finding out the most suitable method for preparation of camptothecin loaded polymeric nanoparticles.

Isolation-by-distance in landscapes: considerations for landscape genetics

PubMed Central

van Strien, M J; Holderegger, R; Van Heck, H J

2015-01-01

In landscape genetics, isolation-by-distance (IBD) is regarded as a baseline pattern that is obtained without additional effects of landscape elements on gene flow. However, the configuration of suitable habitat patches determines deme topology, which in turn should affect rates of gene flow. IBD patterns can be characterized either by monotonically increasing pairwise genetic differentiation (for example, FST) with increasing interdeme geographic distance (case-I pattern) or by monotonically increasing pairwise genetic differentiation up to a certain geographical distance beyond which no correlation is detectable anymore (case-IV pattern). We investigated if landscape configuration influenced the rate at which a case-IV pattern changed to a case-I pattern. We also determined at what interdeme distance the highest correlation was measured between genetic differentiation and geographic distance and whether this distance corresponded to the maximum migration distance. We set up a population genetic simulation study and assessed the development of IBD patterns for several habitat configurations and maximum migration distances. We show that the rate and likelihood of the transition of case-IV to case-I FST–distance relationships was strongly influenced by habitat configuration and maximum migration distance. We also found that the maximum correlation between genetic differentiation and geographic distance was not related to the maximum migration distance and was measured across all deme pairs in a case-I pattern and, for a case-IV pattern, at the distance where the FST–distance curve flattens out. We argue that in landscape genetics, separate analyses should be performed to either assess IBD or the landscape effects on gene flow. PMID:25052412

HIV Genome-Wide Protein Associations: a Review of 30 Years of Research

PubMed Central

2016-01-01

SUMMARY The HIV genome encodes a small number of viral proteins (i.e., 16), invariably establishing cooperative associations among HIV proteins and between HIV and host proteins, to invade host cells and hijack their internal machineries. As a known example, the HIV envelope glycoprotein GP120 is closely associated with GP41 for viral entry. From a genome-wide perspective, a hypothesis can be worked out to determine whether 16 HIV proteins could develop 120 possible pairwise associations either by physical interactions or by functional associations mediated via HIV or host molecules. Here, we present the first systematic review of experimental evidence on HIV genome-wide protein associations using a large body of publications accumulated over the past 3 decades. Of 120 possible pairwise associations between 16 HIV proteins, at least 34 physical interactions and 17 functional associations have been identified. To achieve efficient viral replication and infection, HIV protein associations play essential roles (e.g., cleavage, inhibition, and activation) during the HIV life cycle. In either a dispensable or an indispensable manner, each HIV protein collaborates with another viral protein to accomplish specific activities that precisely take place at the proper stages of the HIV life cycle. In addition, HIV genome-wide protein associations have an impact on anti-HIV inhibitors due to the extensive cross talk between drug-inhibited proteins and other HIV proteins. Overall, this study presents for the first time a comprehensive overview of HIV genome-wide protein associations, highlighting meticulous collaborations between all viral proteins during the HIV life cycle. PMID:27357278

Joint tumor segmentation and dense deformable registration of brain MR images.

PubMed

Parisot, Sarah; Duffau, Hugues; Chemouny, Stéphane; Paragios, Nikos

2012-01-01

In this paper we propose a novel graph-based concurrent registration and segmentation framework. Registration is modeled with a pairwise graphical model formulation that is modular with respect to the data and regularization term. Segmentation is addressed by adopting a similar graphical model, using image-based classification techniques while producing a smooth solution. The two problems are coupled via a relaxation of the registration criterion in the presence of tumors as well as a segmentation through a registration term aiming the separation between healthy and diseased tissues. Efficient linear programming is used to solve both problems simultaneously. State of the art results demonstrate the potential of our method on a large and challenging low-grade glioma data set.

Galaxy Cluster Bulk Flows and Collision Velocities in QUMOND

NASA Astrophysics Data System (ADS)

Katz, Harley; McGaugh, Stacy; Teuben, Peter; Angus, G. W.

2013-07-01

We examine the formation of clusters of galaxies in numerical simulations of a QUMOND cosmogony with massive sterile neutrinos. Clusters formed in these exploratory simulations develop higher velocities than those found in ΛCDM simulations. The bulk motions of clusters attain ~1000 km s-1 by low redshift, comparable to observations whereas ΛCDM simulated clusters tend to fall short. Similarly, high pairwise velocities are common in cluster-cluster collisions like the Bullet Cluster. There is also a propensity for the most massive clusters to be larger in QUMOND and to appear earlier than in ΛCDM, potentially providing an explanation for "pink elephants" like El Gordo. However, it is not obvious that the cluster mass function can be recovered.

A Differential Evolution Algorithm Based on Nikaido-Isoda Function for Solving Nash Equilibrium in Nonlinear Continuous Games

PubMed Central

He, Feng; Zhang, Wei; Zhang, Guoqiang

2016-01-01

A differential evolution algorithm for solving Nash equilibrium in nonlinear continuous games is presented in this paper, called NIDE (Nikaido-Isoda differential evolution). At each generation, parent and child strategy profiles are compared one by one pairwisely, adapting Nikaido-Isoda function as fitness function. In practice, the NE of nonlinear game model with cubic cost function and quadratic demand function is solved, and this method could also be applied to non-concave payoff functions. Moreover, the NIDE is compared with the existing Nash Domination Evolutionary Multiplayer Optimization (NDEMO), the result showed that NIDE was significantly better than NDEMO with less iterations and shorter running time. These numerical examples suggested that the NIDE method is potentially useful. PMID:27589229

Equilibration and non-equilibrium steady states in PT-symmetric Toda lattice

NASA Astrophysics Data System (ADS)

Harter, Andrew; Joglekar, Yogesh; Saxena, Avadh

The Toda lattice is a classical discrete integrable model, describing a chain of particles that interact through an exponentially decaying, pairwise potential. It also supports soliton solutions. We consider the fate of this lattice in the presence of localized, spatially separated, balanced drag (loss) and drive (gain). Such systems with balanced gain and loss undergo a transition, the so called parity-time (PT) symmetry breaking transition, from a quasi-equilibrium state to a state that is far removed from equilibrium. We determine the threshold for such a transition in the presence of stochastic and deterministic driving, and study the robustness of our results in the presence of different boundary conditions. This work is supported by DMR-1054020.

Polyp morphology: an interobserver evaluation for the Paris classification among international experts.

PubMed

van Doorn, Sascha C; Hazewinkel, Y; East, James E; van Leerdam, Monique E; Rastogi, Amit; Pellisé, Maria; Sanduleanu-Dascalescu, Silvia; Bastiaansen, Barbara A J; Fockens, Paul; Dekker, Evelien

2015-01-01

The Paris classification is an international classification system for describing polyp morphology. Thus far, the validity and reproducibility of this classification have not been assessed. We aimed to determine the interobserver agreement for the Paris classification among seven Western expert endoscopists. A total of 85 short endoscopic video clips depicting polyps were created and assessed by seven expert endoscopists according to the Paris classification. After a digital training module, the same 85 polyps were assessed again. We calculated the interobserver agreement with a Fleiss kappa and as the proportion of pairwise agreement. The interobserver agreement of the Paris classification among seven experts was moderate with a Fleiss kappa of 0.42 and a mean pairwise agreement of 67%. The proportion of lesions assessed as "flat" by the experts ranged between 13 and 40% (P<0.001). After the digital training, the interobserver agreement did not change (kappa 0.38, pairwise agreement 60%). Our study is the first to validate the Paris classification for polyp morphology. We demonstrated only a moderate interobserver agreement among international Western experts for this classification system. Our data suggest that, in its current version, the use of this classification system in daily practice is questionable and it is unsuitable for comparative endoscopic research. We therefore suggest introduction of a simplification of the classification system.

On the streaming model for redshift-space distortions

NASA Astrophysics Data System (ADS)

Kuruvilla, Joseph; Porciani, Cristiano

2018-06-01

The streaming model describes the mapping between real and redshift space for 2-point clustering statistics. Its key element is the probability density function (PDF) of line-of-sight pairwise peculiar velocities. Following a kinetic-theory approach, we derive the fundamental equations of the streaming model for ordered and unordered pairs. In the first case, we recover the classic equation while we demonstrate that modifications are necessary for unordered pairs. We then discuss several statistical properties of the pairwise velocities for DM particles and haloes by using a suite of high-resolution N-body simulations. We test the often used Gaussian ansatz for the PDF of pairwise velocities and discuss its limitations. Finally, we introduce a mixture of Gaussians which is known in statistics as the generalised hyperbolic distribution and show that it provides an accurate fit to the PDF. Once inserted in the streaming equation, the fit yields an excellent description of redshift-space correlations at all scales that vastly outperforms the Gaussian and exponential approximations. Using a principal-component analysis, we reduce the complexity of our model for large redshift-space separations. Our results increase the robustness of studies of anisotropic galaxy clustering and are useful for extending them towards smaller scales in order to test theories of gravity and interacting dark-energy models.

When do correlations increase with firing rates in recurrent networks?

PubMed Central

2017-01-01

A central question in neuroscience is to understand how noisy firing patterns are used to transmit information. Because neural spiking is noisy, spiking patterns are often quantified via pairwise correlations, or the probability that two cells will spike coincidentally, above and beyond their baseline firing rate. One observation frequently made in experiments, is that correlations can increase systematically with firing rate. Theoretical studies have determined that stimulus-dependent correlations that increase with firing rate can have beneficial effects on information coding; however, we still have an incomplete understanding of what circuit mechanisms do, or do not, produce this correlation-firing rate relationship. Here, we studied the relationship between pairwise correlations and firing rates in recurrently coupled excitatory-inhibitory spiking networks with conductance-based synapses. We found that with stronger excitatory coupling, a positive relationship emerged between pairwise correlations and firing rates. To explain these findings, we used linear response theory to predict the full correlation matrix and to decompose correlations in terms of graph motifs. We then used this decomposition to explain why covariation of correlations with firing rate—a relationship previously explained in feedforward networks driven by correlated input—emerges in some recurrent networks but not in others. Furthermore, when correlations covary with firing rate, this relationship is reflected in low-rank structure in the correlation matrix. PMID:28448499

Will kinematic Sunyaev-Zel'dovich measurements enhance the science return from galaxy redshift surveys?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sugiyama, Naonori S.; Okumura, Teppei; Spergel, David N., E-mail: nao.s.sugiyama@gmail.com, E-mail: tokumura@asiaa.sinica.edu.tw, E-mail: dns@astro.princeton.edu

2017-01-01

Yes. Future CMB experiments such as Advanced ACTPol and CMB-S4 should achieve measurements with S/N of > 0.1 for the typical host halo of galaxies in redshift surveys. These measurements will provide complementary measurements of the growth rate of large scale structure f and the expansion rate of the Universe H to galaxy clustering measurements. This paper emphasizes that there is significant information in the anisotropy of the relative pairwise kSZ measurements. We expand the relative pairwise kSZ power spectrum in Legendre polynomials and consider up to its octopole. Assuming that the noise in the filtered maps is uncorrelated betweenmore » the positions of galaxies in the survey, we derive a simple analytic form for the power spectrum covariance of the relative pairwise kSZ temperature in redshift space. While many previous studies have assumed optimistically that the optical depth of the galaxies τ{sub T} in the survey is known, we marginalize over τ{sub T}, to compute constraints on the growth rate f and the expansion rate H . For realistic survey parameters, we find that combining kSZ and galaxy redshift survey data reduces the marginalized 1-σ errors on H and f to ∼50-70% compared to the galaxy-only analysis.« less

Will kinematic Sunyaev-Zel'dovich measurements enhance the science return from galaxy redshift surveys?

NASA Astrophysics Data System (ADS)

Sugiyama, Naonori S.; Okumura, Teppei; Spergel, David N.

2017-01-01

Yes. Future CMB experiments such as Advanced ACTPol and CMB-S4 should achieve measurements with S/N of > 0.1 for the typical host halo of galaxies in redshift surveys. These measurements will provide complementary measurements of the growth rate of large scale structure f and the expansion rate of the Universe H to galaxy clustering measurements. This paper emphasizes that there is significant information in the anisotropy of the relative pairwise kSZ measurements. We expand the relative pairwise kSZ power spectrum in Legendre polynomials and consider up to its octopole. Assuming that the noise in the filtered maps is uncorrelated between the positions of galaxies in the survey, we derive a simple analytic form for the power spectrum covariance of the relative pairwise kSZ temperature in redshift space. While many previous studies have assumed optimistically that the optical depth of the galaxies τT in the survey is known, we marginalize over τT, to compute constraints on the growth rate f and the expansion rate H. For realistic survey parameters, we find that combining kSZ and galaxy redshift survey data reduces the marginalized 1-σ errors on H and f to ~50-70% compared to the galaxy-only analysis.

Cortical Dynamics in Presence of Assemblies of Densely Connected Weight-Hub Neurons

PubMed Central

Setareh, Hesam; Deger, Moritz; Petersen, Carl C. H.; Gerstner, Wulfram

2017-01-01

Experimental measurements of pairwise connection probability of pyramidal neurons together with the distribution of synaptic weights have been used to construct randomly connected model networks. However, several experimental studies suggest that both wiring and synaptic weight structure between neurons show statistics that differ from random networks. Here we study a network containing a subset of neurons which we call weight-hub neurons, that are characterized by strong inward synapses. We propose a connectivity structure for excitatory neurons that contain assemblies of densely connected weight-hub neurons, while the pairwise connection probability and synaptic weight distribution remain consistent with experimental data. Simulations of such a network with generalized integrate-and-fire neurons display regular and irregular slow oscillations akin to experimentally observed up/down state transitions in the activity of cortical neurons with a broad distribution of pairwise spike correlations. Moreover, stimulation of a model network in the presence or absence of assembly structure exhibits responses similar to light-evoked responses of cortical layers in optogenetically modified animals. We conclude that a high connection probability into and within assemblies of excitatory weight-hub neurons, as it likely is present in some but not all cortical layers, changes the dynamics of a layer of cortical microcircuitry significantly. PMID:28690508

Environmental management framework for wind farm siting: methodology and case study.

PubMed

Tegou, Leda-Ioanna; Polatidis, Heracles; Haralambopoulos, Dias A

2010-11-01

This paper develops an integrated framework to evaluate land suitability for wind farm siting that combines multi-criteria analysis (MCA) with geographical information systems (GIS); an application of the proposed framework for the island of Lesvos, Greece, is further illustrated. A set of environmental, economic, social, and technical constraints, based on recent Greek legislation, identifies the potential sites for wind power installation. Furthermore, the area under consideration is evaluated by a variety of criteria, such as wind power potential, land cover type, electricity demand, visual impact, land value, and distance from the electricity grid. The pair-wise comparison method in the context of the analytic hierarchy process (AHP) is applied to estimate the criteria weights in order to establish their relative importance in site evaluation. The overall suitability of the study region for wind farm siting is appraised through the weighted summation rule. Results showed that only a very small percentage of the total area of Lesvos could be suitable for wind farm installation, although favourable wind potential exists in many more areas of the island. Copyright 2010 Elsevier Ltd. All rights reserved.

Unravelling Linkages between Plant Community Composition and the Pathogen-Suppressive Potential of Soils

PubMed Central

Latz, Ellen; Eisenhauer, Nico; Rall, Björn Christian; Scheu, Stefan; Jousset, Alexandre

2016-01-01

Plant diseases cause dramatic yield losses worldwide. Current disease control practices can be deleterious for the environment and human health, calling for alternative and sustainable management regimes. Soils harbour microorganisms that can efficiently suppress pathogens. Uncovering mediators driving their functioning in the field still remains challenging, but represents an essential step in order to develop strategies for increased soil health. We set up plant communities of varying richness to experimentally test the potential of soils differing in plant community history to suppress the pathogen Rhizoctonia solani. The results indicate that plant communities shape soil-disease suppression via changes in abiotic soil properties and the abundance of bacterial groups including species of the genera Actinomyces, Bacillus and Pseudomonas. Further, the results suggest that pairwise interactions between specific plant species strongly affect soil suppressiveness. Using structural equation modelling, we provide a pathway orientated framework showing how the complex interactions between plants, soil and microorganisms jointly shape soil suppressiveness. Our results stress the importance of plant community composition as a determinant of soil functioning, such as the disease suppressive potential of soils. PMID:27021053

Alignment-independent comparison of binding sites based on DrugScore potential fields encoded by 3D Zernike descriptors.

PubMed

Nisius, Britta; Gohlke, Holger

2012-09-24

Analyzing protein binding sites provides detailed insights into the biological processes proteins are involved in, e.g., into drug-target interactions, and so is of crucial importance in drug discovery. Herein, we present novel alignment-independent binding site descriptors based on DrugScore potential fields. The potential fields are transformed to a set of information-rich descriptors using a series expansion in 3D Zernike polynomials. The resulting Zernike descriptors show a promising performance in detecting similarities among proteins with low pairwise sequence identities that bind identical ligands, as well as within subfamilies of one target class. Furthermore, the Zernike descriptors are robust against structural variations among protein binding sites. Finally, the Zernike descriptors show a high data compression power, and computing similarities between binding sites based on these descriptors is highly efficient. Consequently, the Zernike descriptors are a useful tool for computational binding site analysis, e.g., to predict the function of novel proteins, off-targets for drug candidates, or novel targets for known drugs.

Evolutionary relationships can be more important than abiotic conditions in predicting the outcome of plant-plant interactions

PubMed Central

Soliveres, Santiago; Torices, Rubén; Maestre, Fernando T.

2015-01-01

Positive and negative plant-plant interactions are major processes shaping plant communities. They are affected by environmental conditions and evolutionary relationships among the interacting plants. However, the generality of these factors as drivers of pairwise plant interactions and their combined effects remain virtually unknown. We conducted an observational study to assess how environmental conditions (altitude, temperature, irradiance and rainfall), the dispersal mechanism of beneficiary species and evolutionary relationships affected the co-occurrence of pairwise interactions in 11 Stipa tenacissima steppes located along an environmental gradient in Spain. We studied 197 pairwise plant-plant interactions involving the two major nurse plants (the resprouting shrub Quercus coccifera and the tussock grass S. tenacissima) found in these communities. The relative importance of the studied factors varied with the nurse species considered. None of the factors studied were good predictors of the co-ocurrence between S. tenacissima and its neighbours. However, both the dispersal mechanism of the beneficiary species and the phylogenetic distance between interacting species were crucial factors affecting the co-occurrence between Q. coccifera and its neighbours, while climatic conditions (irradiance) played a secondary role. Values of phylogenetic distance between 207-272.8 Myr led to competition, while values outside this range or fleshy-fruitness in the beneficiary species led to positive interactions. The low importance of environmental conditions as a general driver of pairwise interactions was caused by the species-specific response to changes in either rainfall or radiation. This result suggests that factors other than climatic conditions must be included in theoretical models aimed to generally predict the outcome of plant-plant interactions. Our study helps to improve current theory on plant-plant interactions and to understand how these interactions can respond to expected modifications in species composition and climate associated to ongoing global environmental change. PMID:25914426

Effectiveness of oral hydration in preventing contrast-induced acute kidney injury in patients undergoing coronary angiography or intervention: a pairwise and network meta-analysis.

PubMed

Zhang, Weidai; Zhang, Jiawei; Yang, Baojun; Wu, Kefei; Lin, Hanfei; Wang, Yanping; Zhou, Lihong; Wang, Huatao; Zeng, Chujuan; Chen, Xiao; Wang, Zhixing; Zhu, Junxing; Songming, Chen

2018-06-01

The effectiveness of oral hydration in preventing contrast-induced acute kidney injury (CI-AKI) in patients undergoing coronary angiography or intervention has not been well established. This study aims to evaluate the efficacy of oral hydration compared with intravenous hydration and other frequently used hydration strategies. PubMed, Embase, Web of Science, and the Cochrane central register of controlled trials were searched from inception to 8 October 2017. To be eligible for analysis, studies had to evaluate the relative efficacy of different prophylactic hydration strategies. We selected and assessed the studies that fulfilled the inclusion criteria and carried out a pairwise and network meta-analysis using RevMan5.2 and Aggregate Data Drug Information System 1.16.8 software. A total of four studies (538 participants) were included in our pairwise meta-analysis and 1754 participants from eight studies with four frequently used hydration strategies were included in a network meta-analysis. Pairwise meta-analysis indicated that oral hydration was as effective as intravenous hydration for the prevention of CI-AKI (5.88 vs. 8.43%; odds ratio: 0.73; 95% confidence interval: 0.36-1.47; P>0.05), with no significant heterogeneity between studies. Network meta-analysis showed that there was no significant difference in the prevention of CI-AKI. However, the rank probability plot suggested that oral plus intravenous hydration had a higher probability (51%) of being the best strategy, followed by diuretic plus intravenous hydration (39%) and oral hydration alone (10%). Intravenous hydration alone was the strategy with the highest probability (70%) of being the worst hydration strategy. Our study shows that oral hydration is not inferior to intravenous hydration for the prevention of CI-AKI in patients with normal or mild-to-moderate renal dysfunction undergoing coronary angiography or intervention.

Genetic association with low concentrations of high density lipoprotein-cholesterol in a pediatric population of the Middle East and North Africa: the CASPIAN-III study.

PubMed

Kelishadi, Roya; Haghjooy Javanmard, Shaghayegh; Tajadini, Mohammad Hasan; Mansourian, Marjan; Motlagh, Mohammad Esmaeil; Ardalan, Gelayol; Ban, Matthew

2014-11-01

Depressed high-density lipoprotein cholesterol (HDL-C) is prevalent the Middle East and North Africa. Some studies have documented associations between HDL-C and several single nucleotide polymorphisms (SNPs) in candidate gene polymorphisms. We investigated the associations between SNP genotypes and HDL-C levels in Iranian students, aged 10-18 years. Genotyping was performed in 750 randomly selected participants among those with low HDL-C levels (below 5th percentile), intermediate HDL-C levels (5-95th) and high HDL-C levels (above the 95th percentile). Minor allele frequencies (MAFs) of the SNPs of interest were compared between the three HDL-C groups. The vast majority of pairwise comparisons of MAFs between HDL-C groups were significant. Pairwise comparisons between low and high HDL-C groups showed significant between-group differences in MAFs for all SNPs, except for APOC3 rs5128. Pairwise comparisons between low and intermediate HDL-C groups showed significant between-group differences in MAFs for all SNPs, except for APOC3 rs5128 and APOA1 rs2893157. Pairwise comparisons between intermediate and high HDL-C groups showed significant between-group differences in MAFs for all SNPs, except for ABCA1 APOC3 rs5128 and APOA1 rs2893157. After adjustment for confounding factors, including age, sex, body mass index, low physical activity, consumption of saturated fats, and socioeconomic status, ABCA1 r1587K and CETP A373P significantly increased the risk of depressed HDL-C, and CETP Taq1 had a protective role. This study replicated several associations between HDL-C levels and candidate gene SNPs from genome-wide associations with HDL-C in Iranians from the pediatric age group. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Atomic kinetic energy, momentum distribution, and structure of solid neon at zero temperature

NASA Astrophysics Data System (ADS)

Cazorla, C.; Boronat, J.

2008-01-01

We report on the calculation of the ground-state atomic kinetic energy Ek and momentum distribution of solid Ne by means of the diffusion Monte Carlo method and Aziz HFD-B pair potential. This approach is shown to perform notably for this crystal since we obtain very good agreement with respect to experimental thermodynamic data. Additionally, we study the structural properties of solid Ne at densities near the equilibrium by estimating the radial pair-distribution function, Lindemann’s ratio, and atomic density profile around the positions of the perfect crystalline lattice. Our value for Ek at the equilibrium density is 41.51(6)K , which agrees perfectly with the recent prediction made by Timms , 41(2)K , based on their deep-inelastic neutron scattering experiments carried out over the temperature range 4-20K , and also with previous path integral Monte Carlo results obtained with the Lennard-Jones and Aziz HFD-C2 atomic pairwise interactions. The one-body density function of solid Ne is calculated accurately and found to fit perfectly, within statistical uncertainty, to a Gaussian curve. Furthermore, we analyze the degree of anharmonicity of solid Ne by calculating some of its microscopic ground-state properties within traditional harmonic approaches. We provide insightful comparison to solid He4 in terms of the Debye model in order to assess the relevance of anharmonic effects in Ne.

Reproducibility and consistency of proteomic experiments on natural populations of a non-model aquatic insect.

PubMed

Hidalgo-Galiana, Amparo; Monge, Marta; Biron, David G; Canals, Francesc; Ribera, Ignacio; Cieslak, Alexandra

2014-01-01

Population proteomics has a great potential to address evolutionary and ecological questions, but its use in wild populations of non-model organisms is hampered by uncontrolled sources of variation. Here we compare the response to temperature extremes of two geographically distant populations of a diving beetle species (Agabus ramblae) using 2-D DIGE. After one week of acclimation in the laboratory under standard conditions, a third of the specimens of each population were placed at either 4 or 27°C for 12 h, with another third left as a control. We then compared the protein expression level of three replicated samples of 2-3 specimens for each treatment. Within each population, variation between replicated samples of the same treatment was always lower than variation between treatments, except for some control samples that retained a wider range of expression levels. The two populations had a similar response, without significant differences in the number of protein spots over- or under-expressed in the pairwise comparisons between treatments. We identified exemplary proteins among those differently expressed between treatments, which proved to be proteins known to be related to thermal response or stress. Overall, our results indicate that specimens collected in the wild are suitable for proteomic analyses, as the additional sources of variation were not enough to mask the consistency and reproducibility of the response to the temperature treatments.

Detecting signatures of selection in nine distinct lines of broiler chickens.

PubMed

Stainton, John J; Haley, Chris S; Charlesworth, Brain; Kranis, Andreas; Watson, Kellie; Wiener, Pamela

2015-02-01

Modern commercial chickens have been bred for one of two specific purposes: meat production (broilers) or egg production (layers). This has led to large phenotypic changes, so that the genomic signatures of selection may be detectable using statistical techniques. Genetic differentiation between nine distinct broiler lines was calculated using Weir and Cockerham's pairwise FST estimator for 11 003 genome-wide markers to identify regions showing evidence of differential selection across lines. Differentiation measures were averaged into overlapping sliding windows for each line, and a permutation approach was used to determine the significance of each window. A total of 51 regions were found to show significant differentiation between the lines. Several lines were consistently found to share significant regions, suggesting that the pattern of line divergence is related to selection for broiler traits. The majority of the 51 regions contain QTL relating to broiler traits, but only five of them were found to be significantly enriched for broiler QTL, including a region on chromosome 27 containing 39 broiler QTL and 114 genes. Additionally, a number of these regions have been identified by other selection mapping studies. This study has identified a large number of potential selection signatures, and further tests with higher-density marker data may narrow these regions down to individual genes. © 2014 Stichting International Foundation for Animal Genetics.

Interspecific competition in plants: how well do current methods answer fundamental questions?

PubMed

Connolly, J; Wayne, P; Bazzaz, F A

2001-02-01

Accurately quantifying and interpreting the processes and outcomes of competition among plants is essential for evaluating theories of plant community organization and evolution. We argue that many current experimental approaches to quantifying competitive interactions introduce size bias, which may significantly impact the quantitative and qualitative conclusions drawn from studies. Size bias generally arises when estimates of competitive ability are erroneously influenced by the initial size of competing individuals. We employ a series of quantitative thought experiments to demonstrate the potential for size bias in analysis of four traditional experimental designs (pairwise, replacement series, additive series, and response surfaces) either when only final measurements are available or when both initial and final measurements are collected. We distinguish three questions relevant to describing competitive interactions: Which species dominates? Which species gains? and How do species affect each other? The choice of experimental design and measurements greatly influences the scope of inference permitted. Conditions under which the latter two questions can give biased information are tabulated. We outline a new approach to characterizing competition that avoids size bias and that improves the concordance between research question and experimental design. The implications of the choice of size metrics used to quantify both the initial state and the responses of elements in interspecific mixtures are discussed. The relevance of size bias in competition studies with organisms other than plants is also discussed.

Genetic characterization of Guinea-Bissau using a 12 X-chromosomal STR system: Inferences from a multiethnic population.

PubMed

Gomes, Iva; Pereira, Plácido J P; Harms, Sonja; Oliveira, Andréa M; Schneider, Peter M; Brehm, António

2017-11-01

A male West African sample from Guinea-Bissau (West-African coast) was genetically analyzed using 12 X chromosomal short tandem repeats that are grouped into four haplotype groups. Linkage disequilibrium was tested (p≤0.0008) and association was detected for the majority of markers in three out of the four studied haplotype clusters. The sample of 332 unrelated individuals analyzed in this study belonged to several recognized ethnic groups (n=18) which were used to evaluate the genetic variation of Guinea-Bissau's population. Pairwise genetic distances (F ST ) did not reveal significant differences among the majority of groups. An additional 110 samples from other countries also belonging to West Africa were as well compared with the sample of Guinea-Bissau. No significant differences were found between these two groups of West African individuals, supporting the genetic homogeneity of this region on the X chromosome level. The generation of over 100 DNA West African sequences provided new insights into the repeat sequence structure of some of the present X-STRs. Parameters for forensic evaluation were also calculated for each X-STR, supporting the potential application of these markers in typical kinship scenarios. Also, the high power of discrimination values for samples of female and male origin observed in this study, confirms the usefulness of the present X-STRs in identification analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

Reproducibility and Consistency of Proteomic Experiments on Natural Populations of a Non-Model Aquatic Insect

PubMed Central

Hidalgo-Galiana, Amparo; Monge, Marta; Biron, David G.; Canals, Francesc; Ribera, Ignacio; Cieslak, Alexandra

2014-01-01

Population proteomics has a great potential to address evolutionary and ecological questions, but its use in wild populations of non-model organisms is hampered by uncontrolled sources of variation. Here we compare the response to temperature extremes of two geographically distant populations of a diving beetle species (Agabus ramblae) using 2-D DIGE. After one week of acclimation in the laboratory under standard conditions, a third of the specimens of each population were placed at either 4 or 27°C for 12 h, with another third left as a control. We then compared the protein expression level of three replicated samples of 2–3 specimens for each treatment. Within each population, variation between replicated samples of the same treatment was always lower than variation between treatments, except for some control samples that retained a wider range of expression levels. The two populations had a similar response, without significant differences in the number of protein spots over- or under-expressed in the pairwise comparisons between treatments. We identified exemplary proteins among those differently expressed between treatments, which proved to be proteins known to be related to thermal response or stress. Overall, our results indicate that specimens collected in the wild are suitable for proteomic analyses, as the additional sources of variation were not enough to mask the consistency and reproducibility of the response to the temperature treatments. PMID:25133588

A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors

NASA Astrophysics Data System (ADS)

Mestres, Jordi; Rohrer, Douglas C.; Maggiora, Gerald M.

1999-01-01

This article describes a molecular-field-based similarity method for aligning molecules by matching their steric and electrostatic fields and an application of the method to the alignment of three structurally diverse non-nucleoside HIV-1 reverse transcriptase inhibitors. A brief description of the method, as implemented in the program MIMIC, is presented, including a discussion of pairwise and multi-molecule similarity-based matching. The application provides an example that illustrates how relative binding orientations of molecules can be determined in the absence of detailed structural information on their target protein. In the particular system studied here, availability of the X-ray crystal structures of the respective ligand-protein complexes provides a means for constructing an 'experimental model' of the relative binding orientations of the three inhibitors. The experimental model is derived by using MIMIC to align the steric fields of the three protein P66 subunit main chains, producing an overlay with a 1.41 Å average rms distance between the corresponding Cα's in the three chains. The inter-chain residue similarities for the backbone structures show that the main-chain conformations are conserved in the region of the inhibitor-binding site, with the major deviations located primarily in the 'finger' and RNase H regions. The resulting inhibitor structure overlay provides an experimental-based model that can be used to evaluate the quality of the direct a priori inhibitor alignment obtained using MIMIC. It is found that the 'best' pairwise alignments do not always correspond to the experimental model alignments. Therefore, simply combining the best pairwise alignments will not necessarily produce the optimal multi-molecule alignment. However, the best simultaneous three-molecule alignment was found to reproduce the experimental inhibitor alignment model. A pairwise consistency index has been derived which gauges the quality of combining the pairwise alignments and aids in efficiently forming the optimal multi-molecule alignment analysis. Two post-alignment procedures are described that provide information on feature-based and field-based pharmacophoric patterns. The former corresponds to traditional pharmacophore models and is derived from the contribution of individual atoms to the total similarity. The latter is based on molecular regions rather than atoms and is constructed by computing the percent contribution to the similarity of individual points in a regular lattice surrounding the molecules, which when contoured and colored visually depict regions of highly conserved similarity. A discussion of how the information provided by each of the procedures is useful in drug design is also presented.

Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy.

PubMed

Chaimovich, Aviel; Shell, M Scott

2009-03-28

Recent efforts have attempted to understand many of liquid water's anomalous properties in terms of effective spherically-symmetric pairwise molecular interactions entailing two characteristic length scales (so-called "core-softened" potentials). In this work, we examine the extent to which such simple descriptions of water are representative of the true underlying interactions by extracting coarse-grained potential functions that are optimized to reproduce the behavior of an all-atom model. To perform this optimization, we use a novel procedure based upon minimizing the relative entropy, a quantity that measures the extent to which a coarse-grained configurational ensemble overlaps with a reference all-atom one. We show that the optimized spherically-symmetric water models exhibit notable variations with the state conditions at which they were optimized, reflecting in particular the shifting accessibility of networked hydrogen bonding interactions. Moreover, we find that water's density and diffusivity anomalies are only reproduced when the effective coarse-grained potentials are allowed to vary with state. Our results therefore suggest that no state-independent spherically-symmetric potential can fully capture the interactions responsible for water's unique behavior; rather, the particular way in which the effective interactions vary with temperature and density contributes significantly to anomalous properties.

Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr

DOE PAGES

Béland, Laurent Karim; Tamm, Artur; Mu, Sai; ...

2017-05-10

The predictive power of a classical molecular dynamics simulation is largely determined by the physical validity of its underlying empirical potential. In the case of high-energy collision cascades, it was recently shown that correctly modeling interactions at short distances is necessary to accurately predict primary damage production. An ab initio based framework is introduced for modifying an existing embedded-atom method FeNiCr potential to handle these short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed.more » The pairwise terms and the embedding terms of the potential are modi ed in accordance with the ab initio results. Using this reparametrized potential, collision cascades are performed in Ni 50Fe 50, Ni 80Cr 20 and Ni 33Fe 33Cr 33. The simulations reveal that alloying Ni and NiCr to Fe reduces primary damage production, in agreement with some previous calculations. Alloying Ni and NiFe to Cr does not reduce primary damage production, in contradiction with previous calculations.« less

Connecting Palau's marine protected areas: a population genetic approach to conservation

NASA Astrophysics Data System (ADS)

Cros, Annick; Toonen, Robert J.; Donahue, Megan J.; Karl, Stephen A.

2017-09-01

Bleaching events are becoming more frequent and are projected to become annual in Micronesia by 2040. To prepare for this threat, the Government of Palau is reviewing its marine protected area network to increase the resilience of the reefs by integrating connectivity into the network design. To support their effort, we used high-throughput sequencing of microsatellites to create genotypes of colonies of the coral Acropora hyacinthus to characterize population genetic structure and dispersal patterns that led to the recovery of Palau's reefs from a 1998 bleaching event. We found no evidence of a founder effect or refugium where colonies may have survived to recolonize the reef. Instead, we found significant pairwise F' st values, indicating population structure and low connectivity among most of the 25 sites around Palau. We used kinship to measure genetic differences at the individual level among sites and found that differences were best explained by the degree of exposure to the ocean [ F 1,20 = 3.015, Pr(> F) = 0.01], but with little of the total variation explained. A permutation test of the pairwise kinship coefficients revealed that there was self-seeding within sites. Overall, the data point to the population of A. hyacinthus in Palau recovering from a handful of surviving colonies with population growth primarily from self-seeding and little exchange among sites. This finding has significant implications for the management strategies for the reefs of Palau, and we recommend increasing the number and distribution of management areas around Palau to capture the genetic architecture and increase the chances of protecting potential refuges in the future.

Population structure and genetic diversity of black redhorse (Moxostoma duquesnei) in a highly fragmented watershed

USGS Publications Warehouse

Reid, S.M.; Wilson, C.C.; Mandrak, N.E.; Carl, L.M.

2008-01-01

Dams have the potential to affect population size and connectivity, reduce genetic diversity, and increase genetic differences among isolated riverine fish populations. Previous research has reported adverse effects on the distribution and demographics of black redhorse (Moxostoma duquesnei), a threatened fish species in Canada. However, effects on genetic diversity and population structure are unknown. We used microsatellite DNA markers to assess the number of genetic populations in the Grand River (Ontario) and to test whether dams have resulted in a loss of genetic diversity and increased genetic differentiation among populations. Three hundred and seventy-seven individuals from eight Grand River sites were genotyped at eight microsatellite loci. Measures of genetic diversity were moderately high and not significantly different among populations; strong evidence of recent population bottlenecks was not detected. Pairwise FST and exact tests identified weak (global FST = 0.011) but statistically significant population structure, although little population structuring was detected using either genetic distances or an individual-based clustering method. Neither geographic distance nor the number of intervening dams were correlated with pairwise differences among populations. Tests for regional equilibrium indicate that Grand River populations were either in equilibrium between gene flow and genetic drift or that gene flow is more influential than drift. While studies on other species have identified strong dam-related effects on genetic diversity and population structure, this study suggests that barrier permeability, river fragment length and the ecological characteristics of affected species can counterbalance dam-related effects. ?? 2007 Springer Science+Business Media B.V.

KECSA-Movable Type Implicit Solvation Model (KMTISM)

PubMed Central

2015-01-01

Computation of the solvation free energy for chemical and biological processes has long been of significant interest. The key challenges to effective solvation modeling center on the choice of potential function and configurational sampling. Herein, an energy sampling approach termed the “Movable Type” (MT) method, and a statistical energy function for solvation modeling, “Knowledge-based and Empirical Combined Scoring Algorithm” (KECSA) are developed and utilized to create an implicit solvation model: KECSA-Movable Type Implicit Solvation Model (KMTISM) suitable for the study of chemical and biological systems. KMTISM is an implicit solvation model, but the MT method performs energy sampling at the atom pairwise level. For a specific molecular system, the MT method collects energies from prebuilt databases for the requisite atom pairs at all relevant distance ranges, which by its very construction encodes all possible molecular configurations simultaneously. Unlike traditional statistical energy functions, KECSA converts structural statistical information into categorized atom pairwise interaction energies as a function of the radial distance instead of a mean force energy function. Within the implicit solvent model approximation, aqueous solvation free energies are then obtained from the NVT ensemble partition function generated by the MT method. Validation is performed against several subsets selected from the Minnesota Solvation Database v2012. Results are compared with several solvation free energy calculation methods, including a one-to-one comparison against two commonly used classical implicit solvation models: MM-GBSA and MM-PBSA. Comparison against a quantum mechanics based polarizable continuum model is also discussed (Cramer and Truhlar’s Solvation Model 12). PMID:25691832

A method for age-matched OCT angiography deviation mapping in the assessment of disease- related changes to the radial peripapillary capillaries.

PubMed

Pinhas, Alexander; Linderman, Rachel; Mo, Shelley; Krawitz, Brian D; Geyman, Lawrence S; Carroll, Joseph; Rosen, Richard B; Chui, Toco Y

2018-01-01

To present a method for age-matched deviation mapping in the assessment of disease-related changes to the radial peripapillary capillaries (RPCs). We reviewed 4.5x4.5mm en face peripapillary OCT-A scans of 133 healthy control eyes (133 subjects, mean 41.5 yrs, range 11-82 yrs) and 4 eyes with distinct retinal pathologies, obtained using spectral-domain optical coherence tomography angiography. Statistical analysis was performed to evaluate the impact of age on RPC perfusion densities. RPC density group mean and standard deviation maps were generated for each decade of life. Deviation maps were created for the diseased eyes based on these maps. Large peripapillary vessel (LPV; noncapillary vessel) perfusion density was also studied for impact of age. Average healthy RPC density was 42.5±1.47%. ANOVA and pairwise Tukey-Kramer tests showed that RPC density in the ≥60yr group was significantly lower compared to RPC density in all younger decades of life (p<0.01). Average healthy LPV density was 21.5±3.07%. Linear regression models indicated that LPV density decreased with age, however ANOVA and pairwise Tukey-Kramer tests did not reach statistical significance. Deviation mapping enabled us to quantitatively and visually elucidate the significance of RPC density changes in disease. It is important to consider changes that occur with aging when analyzing RPC and LPV density changes in disease. RPC density, coupled with age-matched deviation mapping techniques, represents a potentially clinically useful method in detecting changes to peripapillary perfusion in disease.

Testing the equivalence of modern human cranial covariance structure: Implications for bioarchaeological applications.

PubMed

von Cramon-Taubadel, Noreen; Schroeder, Lauren

2016-10-01

Estimation of the variance-covariance (V/CV) structure of fragmentary bioarchaeological populations requires the use of proxy extant V/CV parameters. However, it is currently unclear whether extant human populations exhibit equivalent V/CV structures. Random skewers (RS) and hierarchical analyses of common principal components (CPC) were applied to a modern human cranial dataset. Cranial V/CV similarity was assessed globally for samples of individual populations (jackknifed method) and for pairwise population sample contrasts. The results were examined in light of potential explanatory factors for covariance difference, such as geographic region, among-group distance, and sample size. RS analyses showed that population samples exhibited highly correlated multivariate responses to selection, and that differences in RS results were primarily a consequence of differences in sample size. The CPC method yielded mixed results, depending upon the statistical criterion used to evaluate the hierarchy. The hypothesis-testing (step-up) approach was deemed problematic due to sensitivity to low statistical power and elevated Type I errors. In contrast, the model-fitting (lowest AIC) approach suggested that V/CV matrices were proportional and/or shared a large number of CPCs. Pairwise population sample CPC results were correlated with cranial distance, suggesting that population history explains some of the variability in V/CV structure among groups. The results indicate that patterns of covariance in human craniometric samples are broadly similar but not identical. These findings have important implications for choosing extant covariance matrices to use as proxy V/CV parameters in evolutionary analyses of past populations. © 2016 Wiley Periodicals, Inc.

Phenotyping: Using Machine Learning for Improved Pairwise Genotype Classification Based on Root Traits

PubMed Central

Zhao, Jiangsan; Bodner, Gernot; Rewald, Boris

2016-01-01

Phenotyping local crop cultivars is becoming more and more important, as they are an important genetic source for breeding – especially in regard to inherent root system architectures. Machine learning algorithms are promising tools to assist in the analysis of complex data sets; novel approaches are need to apply them on root phenotyping data of mature plants. A greenhouse experiment was conducted in large, sand-filled columns to differentiate 16 European Pisum sativum cultivars based on 36 manually derived root traits. Through combining random forest and support vector machine models, machine learning algorithms were successfully used for unbiased identification of most distinguishing root traits and subsequent pairwise cultivar differentiation. Up to 86% of pea cultivar pairs could be distinguished based on top five important root traits (Timp5) – Timp5 differed widely between cultivar pairs. Selecting top important root traits (Timp) provided a significant improved classification compared to using all available traits or randomly selected trait sets. The most frequent Timp of mature pea cultivars was total surface area of lateral roots originating from tap root segments at 0–5 cm depth. The high classification rate implies that culturing did not lead to a major loss of variability in root system architecture in the studied pea cultivars. Our results illustrate the potential of machine learning approaches for unbiased (root) trait selection and cultivar classification based on rather small, complex phenotypic data sets derived from pot experiments. Powerful statistical approaches are essential to make use of the increasing amount of (root) phenotyping information, integrating the complex trait sets describing crop cultivars. PMID:27999587

Population genetic structure of Santa Ynez rainbow trout – 2001 based on microsatellite and mtDNA analyses

USGS Publications Warehouse

Nielsen, Jennifer L.; Zimmerman, Christian E.; Olsen, Jeffrey B.; Wiacek, Talia; Kretschmer, E.J.; Greenwald, Glenn M.; Wenburg, John K.

2003-01-01

Microsatellite allelic and mitochondrial DNA (mtDNA) haplotype diversity are analyzed in eight rainbow trout (Oncorhynchus mykiss) collections: two from tributaries flowing into the upper Santa Ynez River watershed at Gibraltar Reservoir (Camuesa and Gidney creeks); three from tributaries between Gibraltar and Jameson reservoirs (Fox, Blue Canyon, and Alder creeks); one from a tributary above Jameson Reservoir (Juncal Creek); Jameson Reservoir; and one from the mainstem Santa Ynez River above the Jameson Reservoir. Both analyses reveal a high degree of population structure. Thirteen microsatellite loci are amplified from 376 fish. Population pairwise comparisons show significant differences in allelic frequency among all populations with the exception of Juncal Creek and Jameson Reservoir (p = 0.4). Pairwise Fst values range from 0.001 (Juncal Creek and Jameson Reservoir) to 0.17 (Camuesa and Juncal creeks) with an overall value of 0.021. Regression analyses (Slatkin 1993) supports an isolation-bydistance model in the five populations below Jameson Reservoir (intercept = 1.187, slope = -0.41, r2 = 0.67). A neighbor-joining bootstrap value of 100% (based on 2000 replicate trees) separates the populations sampled above and below Juncal Dam. Composite haplotypes from 321 fish generated using mtDNA sequence data (Dloop) reveal four previously described haplotypes (MYS1, MYS3, MYS5 and MYS8; Nielsen et al. 1994a), and one (MYS5) was found in all populations. Mean haplotype diversity is 0.48. Pairwise Fst values from mtDNA range from -0.019 to 0.530 (0.177 over all populations) and are larger than those for microsatellites in 26 of 28 pairwise comparisons. In addition, the mtDNA and microsatellites provide contrasting evidence of the relationship of Fox and Alder creeks to the other six populations. Discrepancies between the two markers are likely due to the unique properties of the two marker types and their value in revealing historic (mtDNA) versus contemporary (microsatellites) genetic relationships. The contrasting results may indicate how relationships among the upper Santa Ynez River populations have changed since the installation of Juncal Dam. Comparisons of mtDNA haplotype frequencies from fish collected for this study with samples analyzed previously in JLN’s laboratory (1993) reveal significant differences in mtDNA haplotypes for Fox and Alder creeks. In the 2001 samples from this study, there is a loss of three haplotypes despite larger sample sizes. AMOVA analysis of what we term “upper” (Alder, Fox, Blue Canyon, Camuesa, Gidney creeks and the upper Santa Ynez mainstem) and “lower” (Hilton, Salsipuedes and the lower mainstem Santa Ynez River) Santa Ynez River populations (1993-2001) reveal that 11% of the variance in haplotypes is found between the upper and lower drainage. A comparison of the mtDNA data from this study with those available for southern California coastal and California hatchery O. mykiss populations yields Fst values of 0.15 and 0.47, respectively. Differentiation of mtDNA haplotypes for population pairs of Santa Ynez River and hatchery fish show no significant differentiation between wild and at least one hatchery strain in Cachuma Reservoir, Hilton Creek, and the Lower Santa Ynez River.

IsoCleft Finder – a web-based tool for the detection and analysis of protein binding-site geometric and chemical similarities

PubMed Central

Najmanovich, Rafael

2013-01-01

IsoCleft Finder is a web-based tool for the detection of local geometric and chemical similarities between potential small-molecule binding cavities and a non-redundant dataset of ligand-bound known small-molecule binding-sites. The non-redundant dataset developed as part of this study is composed of 7339 entries representing unique Pfam/PDB-ligand (hetero group code) combinations with known levels of cognate ligand similarity. The query cavity can be uploaded by the user or detected automatically by the system using existing PDB entries as well as user-provided structures in PDB format. In all cases, the user can refine the definition of the cavity interactively via a browser-based Jmol 3D molecular visualization interface. Furthermore, users can restrict the search to a subset of the dataset using a cognate-similarity threshold. Local structural similarities are detected using the IsoCleft software and ranked according to two criteria (number of atoms in common and Tanimoto score of local structural similarity) and the associated Z-score and p-value measures of statistical significance. The results, including predicted ligands, target proteins, similarity scores, number of atoms in common, etc., are shown in a powerful interactive graphical interface. This interface permits the visualization of target ligands superimposed on the query cavity and additionally provides a table of pairwise ligand topological similarities. Similarities between top scoring ligands serve as an additional tool to judge the quality of the results obtained. We present several examples where IsoCleft Finder provides useful functional information. IsoCleft Finder results are complementary to existing approaches for the prediction of protein function from structure, rational drug design and x-ray crystallography. IsoCleft Finder can be found at: http://bcb.med.usherbrooke.ca/isocleftfinder. PMID:24555058

Effects of resveratrol on memory performance, hippocampal functional connectivity, and glucose metabolism in healthy older adults.

PubMed

Witte, A Veronica; Kerti, Lucia; Margulies, Daniel S; Flöel, Agnes

2014-06-04

Dietary habits such as caloric restriction or nutrients that mimic these effects may exert beneficial effects on brain aging. The plant-derived polyphenol resveratrol has been shown to increase memory performance in primates; however, interventional studies in older humans are lacking. Here, we tested whether supplementation of resveratrol would enhance memory performance in older adults and addressed potential mechanisms underlying this effect. Twenty-three healthy overweight older individuals that successfully completed 26 weeks of resveratrol intake (200 mg/d) were pairwise matched to 23 participants that received placebo (total n = 46, 18 females, 50-75 years). Before and after the intervention/control period, subjects underwent memory tasks and neuroimaging to assess volume, microstructure, and functional connectivity (FC) of the hippocampus, a key region implicated in memory functions. In addition, anthropometry, glucose and lipid metabolism, inflammation, neurotrophic factors, and vascular parameters were assayed. We observed a significant effect of resveratrol on retention of words over 30 min compared with placebo (p = 0.038). In addition, resveratrol led to significant increases in hippocampal FC, decreases in glycated hemoglobin (HbA1c) and body fat, and increases in leptin compared with placebo (all p < 0.05). Increases in FC between the left posterior hippocampus and the medial prefrontal cortex correlated with increases in retention scores and with decreases in HbA1c (all p < 0.05). This study provides initial evidence that supplementary resveratrol improves memory performance in association with improved glucose metabolism and increased hippocampal FC in older adults. Our findings offer the basis for novel strategies to maintain brain health during aging. Copyright © 2014 the authors 0270-6474/14/347862-09$15.00/0.

Toward the optimization of normalized graph Laplacian.

PubMed

Xie, Bo; Wang, Meng; Tao, Dacheng

2011-04-01

Normalized graph Laplacian has been widely used in many practical machine learning algorithms, e.g., spectral clustering and semisupervised learning. However, all of them use the Euclidean distance to construct the graph Laplacian, which does not necessarily reflect the inherent distribution of the data. In this brief, we propose a method to directly optimize the normalized graph Laplacian by using pairwise constraints. The learned graph is consistent with equivalence and nonequivalence pairwise relationships, and thus it can better represent similarity between samples. Meanwhile, our approach, unlike metric learning, automatically determines the scale factor during the optimization. The learned normalized Laplacian matrix can be directly applied in spectral clustering and semisupervised learning algorithms. Comprehensive experiments demonstrate the effectiveness of the proposed approach.

On the use of star-shaped genealogies in inference of coalescence times.

PubMed Central

Rosenberg, Noah A; Hirsh, Aaron E

2003-01-01

Genealogies from rapidly growing populations have approximate "star" shapes. We study the degree to which this approximation holds in the context of estimating the time to the most recent common ancestor (T(MRCA)) of a set of lineages. In an exponential growth scenario, we find that unless the product of population size (N) and growth rate (r) is at least approximately 10(5), the "pairwise comparison estimator" of T(MRCA) that derives from the star genealogy assumption has bias of 10-50%. Thus, the estimator is appropriate only for large populations that have grown very rapidly. The "tree-length estimator" of T(MRCA) is more biased than the pairwise comparison estimator, having low bias only for extremely large values of Nr. PMID:12930771

Prediction of Spatiotemporal Patterns of Neural Activity from Pairwise Correlations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marre, O.; El Boustani, S.; Fregnac, Y.

We designed a model-based analysis to predict the occurrence of population patterns in distributed spiking activity. Using a maximum entropy principle with a Markovian assumption, we obtain a model that accounts for both spatial and temporal pairwise correlations among neurons. This model is tested on data generated with a Glauber spin-glass system and is shown to correctly predict the occurrence probabilities of spatiotemporal patterns significantly better than Ising models only based on spatial correlations. This increase of predictability was also observed on experimental data recorded in parietal cortex during slow-wave sleep. This approach can also be used to generate surrogatesmore » that reproduce the spatial and temporal correlations of a given data set.« less

Time-Frequency Analysis Reveals Pairwise Interactions in Insect Swarms

NASA Astrophysics Data System (ADS)

Puckett, James G.; Ni, Rui; Ouellette, Nicholas T.

2015-06-01

The macroscopic emergent behavior of social animal groups is a classic example of dynamical self-organization, and is thought to arise from the local interactions between individuals. Determining these interactions from empirical data sets of real animal groups, however, is challenging. Using multicamera imaging and tracking, we studied the motion of individual flying midges in laboratory mating swarms. By performing a time-frequency analysis of the midge trajectories, we show that the midge behavior can be segmented into two distinct modes: one that is independent and composed of low-frequency maneuvers, and one that consists of higher-frequency nearly harmonic oscillations conducted in synchrony with another midge. We characterize these pairwise interactions, and make a hypothesis as to their biological function.

Market Competitiveness Evaluation of Mechanical Equipment with a Pairwise Comparisons Hierarchical Model.

PubMed

Hou, Fujun

2016-01-01

This paper provides a description of how market competitiveness evaluations concerning mechanical equipment can be made in the context of multi-criteria decision environments. It is assumed that, when we are evaluating the market competitiveness, there are limited number of candidates with some required qualifications, and the alternatives will be pairwise compared on a ratio scale. The qualifications are depicted as criteria in hierarchical structure. A hierarchical decision model called PCbHDM was used in this study based on an analysis of its desirable traits. Illustration and comparison shows that the PCbHDM provides a convenient and effective tool for evaluating the market competitiveness of mechanical equipment. The researchers and practitioners might use findings of this paper in application of PCbHDM.

Memory-efficient dynamic programming backtrace and pairwise local sequence alignment.

PubMed

Newberg, Lee A

2008-08-15

A backtrace through a dynamic programming algorithm's intermediate results in search of an optimal path, or to sample paths according to an implied probability distribution, or as the second stage of a forward-backward algorithm, is a task of fundamental importance in computational biology. When there is insufficient space to store all intermediate results in high-speed memory (e.g. cache) existing approaches store selected stages of the computation, and recompute missing values from these checkpoints on an as-needed basis. Here we present an optimal checkpointing strategy, and demonstrate its utility with pairwise local sequence alignment of sequences of length 10,000. Sample C++-code for optimal backtrace is available in the Supplementary Materials. Supplementary data is available at Bioinformatics online.

Experimental design and statistical analysis for three-drug combination studies.

PubMed

Fang, Hong-Bin; Chen, Xuerong; Pei, Xin-Yan; Grant, Steven; Tan, Ming

2017-06-01

Drug combination is a critically important therapeutic approach for complex diseases such as cancer and HIV due to its potential for efficacy at lower, less toxic doses and the need to move new therapies rapidly into clinical trials. One of the key issues is to identify which combinations are additive, synergistic, or antagonistic. While the value of multidrug combinations has been well recognized in the cancer research community, to our best knowledge, all existing experimental studies rely on fixing the dose of one drug to reduce the dimensionality, e.g. looking at pairwise two-drug combinations, a suboptimal design. Hence, there is an urgent need to develop experimental design and analysis methods for studying multidrug combinations directly. Because the complexity of the problem increases exponentially with the number of constituent drugs, there has been little progress in the development of methods for the design and analysis of high-dimensional drug combinations. In fact, contrary to common mathematical reasoning, the case of three-drug combinations is fundamentally more difficult than two-drug combinations. Apparently, finding doses of the combination, number of combinations, and replicates needed to detect departures from additivity depends on dose-response shapes of individual constituent drugs. Thus, different classes of drugs of different dose-response shapes need to be treated as a separate case. Our application and case studies develop dose finding and sample size method for detecting departures from additivity with several common (linear and log-linear) classes of single dose-response curves. Furthermore, utilizing the geometric features of the interaction index, we propose a nonparametric model to estimate the interaction index surface by B-spine approximation and derive its asymptotic properties. Utilizing the method, we designed and analyzed a combination study of three anticancer drugs, PD184, HA14-1, and CEP3891 inhibiting myeloma H929 cell line. To our best knowledge, this is the first ever three drug combinations study performed based on the original 4D dose-response surface formed by dose ranges of three drugs.

DNA methylome and transcriptome alterations and cancer prevention by curcumin in colitis-accelerated colon cancer in mice.

PubMed

Guo, Yue; Wu, Renyi; Gaspar, John M; Sargsyan, Davit; Su, Zheng-Yuan; Zhang, Chengyue; Gao, Linbo; Cheng, David; Li, Wenji; Wang, Chao; Yin, Ran; Fang, Mingzhu; Verzi, Michael P; Hart, Ronald P; Kong, Ah-Ng

2018-05-03

Inflammation is highly associated with colon carcinogenesis. Epigenetic mechanisms could play an important role in the initiation and progression of colon cancer. Curcumin, a dietary phytochemical, shows promising effects in suppressing colitis-associated colon cancer in azoxymethane-dextran sulfate sodium (AOM-DSS) mice. However, the potential epigenetic mechanisms of curcumin in colon cancer remain unknown. In this study, the anticancer effect of curcumin in suppressing colon cancer in an 18-week AOM-DSS colon cancer mouse model was confirmed. We identified lists of differentially expressed and differentially methylated genes in pairwise comparisons and several pathways involved in the potential anticancer effect of curcumin. These pathways include LPS/IL-1-mediated inhibition of RXR function, Nrf2-mediated oxidative stress response, production of NO and ROS in macrophages and IL-6 signaling. Among these genes, Tnf stood out with decreased DNA CpG methylation of Tnf in the AOM-DSS group and reversal of the AOM-DSS induced Tnf demethylation by curcumin. These observations in Tnf methylation correlated with increased and decreased Tnf expression in RNA-seq. The functional role of DNA methylation of Tnf was further confirmed by in vitro luciferase transcriptional activity assay. In addition, the DNA methylation level in a group of inflammatory genes was decreased in the AOM+DSS group but restored by curcumin and was validated by pyrosequencing. This study shows for the first time epigenomic changes in DNA CpG methylation in the inflammatory response from colitis-associated colon cancer and the reversal of their CpG methylation changes by curcumin. Future clinical epigenetic studies with curcumin in inflammation-associated colon cancer would be warranted.

Context-sensitive network-based disease genetics prediction and its implications in drug discovery

PubMed Central

Chen, Yang; Xu, Rong

2017-01-01

Abstract Motivation: Disease phenotype networks play an important role in computational approaches to identifying new disease-gene associations. Current disease phenotype networks often model disease relationships based on pairwise similarities, therefore ignore the specific context on how two diseases are connected. In this study, we propose a new strategy to model disease associations using context-sensitive networks (CSNs). We developed a CSN-based phenome-driven approach for disease genetics prediction, and investigated the translational potential of the predicted genes in drug discovery. Results: We constructed CSNs by directly connecting diseases with associated phenotypes. Here, we constructed two CSNs using different data sources; the two networks contain 26 790 and 13 822 nodes respectively. We integrated the CSNs with a genetic functional relationship network and predicted disease genes using a network-based ranking algorithm. For comparison, we built Similarity-Based disease Networks (SBN) using the same disease phenotype data. In a de novo cross validation for 3324 diseases, the CSN-based approach significantly increased the average rank from top 12.6 to top 8.8% for all tested genes comparing with the SBN-based approach (p

Filling Gaps in Biodiversity Knowledge for Macrofungi: Contributions and Assessment of an Herbarium Collection DNA Barcode Sequencing Project

PubMed Central

Osmundson, Todd W.; Robert, Vincent A.; Schoch, Conrad L.; Baker, Lydia J.; Smith, Amy; Robich, Giovanni; Mizzan, Luca; Garbelotto, Matteo M.

2013-01-01

Despite recent advances spearheaded by molecular approaches and novel technologies, species description and DNA sequence information are significantly lagging for fungi compared to many other groups of organisms. Large scale sequencing of vouchered herbarium material can aid in closing this gap. Here, we describe an effort to obtain broad ITS sequence coverage of the approximately 6000 macrofungal-species-rich herbarium of the Museum of Natural History in Venice, Italy. Our goals were to investigate issues related to large sequencing projects, develop heuristic methods for assessing the overall performance of such a project, and evaluate the prospects of such efforts to reduce the current gap in fungal biodiversity knowledge. The effort generated 1107 sequences submitted to GenBank, including 416 previously unrepresented taxa and 398 sequences exhibiting a best BLAST match to an unidentified environmental sequence. Specimen age and taxon affected sequencing success, and subsequent work on failed specimens showed that an ITS1 mini-barcode greatly increased sequencing success without greatly reducing the discriminating power of the barcode. Similarity comparisons and nonmetric multidimensional scaling ordinations based on pairwise distance matrices proved to be useful heuristic tools for validating the overall accuracy of specimen identifications, flagging potential misidentifications, and identifying taxa in need of additional species-level revision. Comparison of within- and among-species nucleotide variation showed a strong increase in species discriminating power at 1–2% dissimilarity, and identified potential barcoding issues (same sequence for different species and vice-versa). All sequences are linked to a vouchered specimen, and results from this study have already prompted revisions of species-sequence assignments in several taxa. PMID:23638077

IL-32 is a molecular marker of a host defense network in human tuberculosis

PubMed Central

Montoya, Dennis; Inkeles, Megan S.; Liu, Phillip T.; Realegeno, Susan; Teles, Rosane M. B.; Vaidya, Poorva; Munoz, Marcos A.; Schenk, Mirjam; Swindell, William R.; Chun, Rene; Zavala, Kathryn; Hewison, Martin; Adams, John S.; Horvath, Steve; Pellegrini, Matteo; Bloom, Barry R.; Modlin, Robert L.

2014-01-01

Tuberculosis is a leading cause of infectious disease–related death worldwide; however, only 10% of people infected with Mycobacterium tuberculosis develop disease. Factors that contribute to protection could prove to be promising targets for M. tuberculosis therapies. Analysis of peripheral blood gene expression profiles of active tuberculosis patients has identified correlates of risk for disease or pathogenesis. We sought to identify potential human candidate markers of host defense by studying gene expression profiles of macrophages, cells that, upon infection by M. tuberculosis, can mount an antimicrobial response. Weighted gene coexpression network analysis revealed an association between the cytokine interleukin-32 (IL-32) and the vitamin D antimicrobial pathway in a network of interferon-γ– and IL-15–induced “defense response” genes. IL-32 induced the vitamin D–dependent antimicrobial peptides cathelicidin and DEFB4 and to generate antimicrobial activity in vitro, dependent on the presence of adequate 25-hydroxyvitamin D. In addition, the IL-15–induced defense response macrophage gene network was integrated with ranked pairwise comparisons of gene expression from five different clinical data sets of latent compared with active tuberculosis or healthy controls and a coexpression network derived from gene expression in patients with tuberculosis undergoing chemotherapy. Together, these analyses identified eight common genes, including IL-32, as molecular markers of latent tuberculosis and the IL-15–induced gene network. As maintaining M. tuberculosis in a latent state and preventing transition to active disease may represent a form of host resistance, these results identify IL-32 as one functional marker and potential correlate of protection against active tuberculosis. PMID:25143364

Interactions between voltage sensor and pore domains in a hERG K+ channel model from molecular simulations and the effects of a voltage sensor mutation.

PubMed

Colenso, Charlotte K; Sessions, Richard B; Zhang, Yi H; Hancox, Jules C; Dempsey, Christopher E

2013-06-24

The hERG K(+) channel is important for establishing normal electrical activity in the human heart. The channel's unique gating response to membrane potential changes indicates specific interactions between voltage sensor and pore domains that are poorly understood. In the absence of a crystal structure we constructed a homology model of the full hERG membrane domain and performed 0.5 μs molecular dynamics (MD) simulations in a hydrated membrane. The simulations identify potential interactions involving residues at the extracellular surface of S1 in the voltage sensor and at the N-terminal end of the pore helix in the hERG model. In addition, a diffuse interface involving hydrophobic residues on S4 (voltage sensor) and pore domain S5 of an adjacent subunit was stable during 0.5 μs of simulation. To assess the ability of the model to give insight into the effects of channel mutation we simulated a hERG mutant that contains a Leu to Pro substitution in the voltage sensor S4 helical segment (hERG L532P). Consistent with the retention of gated K(+) conductance, the L532P mutation was accommodated in the S4 helix with little disruption of helical structure. The mutation reduced the extent of interaction across the S4-S5 interface, suggesting a structural basis for the greatly enhanced deactivation rate in hERG L532P. The study indicates that pairwise comparison of wild-type and mutated channel models is a useful approach to interpreting functional data where uncertainty in model structures exist.

Filling gaps in biodiversity knowledge for macrofungi: contributions and assessment of an herbarium collection DNA barcode sequencing project.

PubMed

Osmundson, Todd W; Robert, Vincent A; Schoch, Conrad L; Baker, Lydia J; Smith, Amy; Robich, Giovanni; Mizzan, Luca; Garbelotto, Matteo M

2013-01-01

Despite recent advances spearheaded by molecular approaches and novel technologies, species description and DNA sequence information are significantly lagging for fungi compared to many other groups of organisms. Large scale sequencing of vouchered herbarium material can aid in closing this gap. Here, we describe an effort to obtain broad ITS sequence coverage of the approximately 6000 macrofungal-species-rich herbarium of the Museum of Natural History in Venice, Italy. Our goals were to investigate issues related to large sequencing projects, develop heuristic methods for assessing the overall performance of such a project, and evaluate the prospects of such efforts to reduce the current gap in fungal biodiversity knowledge. The effort generated 1107 sequences submitted to GenBank, including 416 previously unrepresented taxa and 398 sequences exhibiting a best BLAST match to an unidentified environmental sequence. Specimen age and taxon affected sequencing success, and subsequent work on failed specimens showed that an ITS1 mini-barcode greatly increased sequencing success without greatly reducing the discriminating power of the barcode. Similarity comparisons and nonmetric multidimensional scaling ordinations based on pairwise distance matrices proved to be useful heuristic tools for validating the overall accuracy of specimen identifications, flagging potential misidentifications, and identifying taxa in need of additional species-level revision. Comparison of within- and among-species nucleotide variation showed a strong increase in species discriminating power at 1-2% dissimilarity, and identified potential barcoding issues (same sequence for different species and vice-versa). All sequences are linked to a vouchered specimen, and results from this study have already prompted revisions of species-sequence assignments in several taxa.

IL-32 is a molecular marker of a host defense network in human tuberculosis.

PubMed

Montoya, Dennis; Inkeles, Megan S; Liu, Phillip T; Realegeno, Susan; Teles, Rosane M B; Vaidya, Poorva; Munoz, Marcos A; Schenk, Mirjam; Swindell, William R; Chun, Rene; Zavala, Kathryn; Hewison, Martin; Adams, John S; Horvath, Steve; Pellegrini, Matteo; Bloom, Barry R; Modlin, Robert L

2014-08-20

Tuberculosis is a leading cause of infectious disease-related death worldwide; however, only 10% of people infected with Mycobacterium tuberculosis develop disease. Factors that contribute to protection could prove to be promising targets for M. tuberculosis therapies. Analysis of peripheral blood gene expression profiles of active tuberculosis patients has identified correlates of risk for disease or pathogenesis. We sought to identify potential human candidate markers of host defense by studying gene expression profiles of macrophages, cells that, upon infection by M. tuberculosis, can mount an antimicrobial response. Weighted gene coexpression network analysis revealed an association between the cytokine interleukin-32 (IL-32) and the vitamin D antimicrobial pathway in a network of interferon-γ- and IL-15-induced "defense response" genes. IL-32 induced the vitamin D-dependent antimicrobial peptides cathelicidin and DEFB4 and to generate antimicrobial activity in vitro, dependent on the presence of adequate 25-hydroxyvitamin D. In addition, the IL-15-induced defense response macrophage gene network was integrated with ranked pairwise comparisons of gene expression from five different clinical data sets of latent compared with active tuberculosis or healthy controls and a coexpression network derived from gene expression in patients with tuberculosis undergoing chemotherapy. Together, these analyses identified eight common genes, including IL-32, as molecular markers of latent tuberculosis and the IL-15-induced gene network. As maintaining M. tuberculosis in a latent state and preventing transition to active disease may represent a form of host resistance, these results identify IL-32 as one functional marker and potential correlate of protection against active tuberculosis. Copyright © 2014, American Association for the Advancement of Science.

Dynamics of social balance on networks

NASA Astrophysics Data System (ADS)

Antal, T.; Krapivsky, P. L.; Redner, S.

2005-09-01

We study the evolution of social networks that contain both friendly and unfriendly pairwise links between individual nodes. The network is endowed with dynamics in which the sense of a link in an imbalanced triad—a triangular loop with one or three unfriendly links—is reversed to make the triad balanced. With this dynamics, an infinite network undergoes a dynamic phase transition from a steady state to “paradise”—all links are friendly—as the propensity p for friendly links in an update event passes through 1/2 . A finite network always falls into a socially balanced absorbing state where no imbalanced triads remain. If the additional constraint that the number of imbalanced triads in the network not increase in an update is imposed, then the network quickly reaches a balanced final state.

Predicting reasoning from memory.

PubMed

Heit, Evan; Hayes, Brett K

2011-02-01

In an effort to assess the relations between reasoning and memory, in 8 experiments, the authors examined how well responses on an inductive reasoning task are predicted from responses on a recognition memory task for the same picture stimuli. Across several experimental manipulations, such as varying study time, presentation frequency, and the presence of stimuli from other categories, there was a high correlation between reasoning and memory responses (average r = .87), and these manipulations showed similar effects on the 2 tasks. The results point to common mechanisms underlying inductive reasoning and recognition memory abilities. A mathematical model, GEN-EX (generalization from examples), derived from exemplar models of categorization, is presented, which predicts both reasoning and memory responses from pairwise similarities among the stimuli, allowing for additional influences of subtyping and deterministic responding. (c) 2010 APA, all rights reserved.

A comparative study for chest radiograph image retrieval using binary texture and deep learning classification.

PubMed

Anavi, Yaron; Kogan, Ilya; Gelbart, Elad; Geva, Ofer; Greenspan, Hayit

2015-08-01

In this work various approaches are investigated for X-ray image retrieval and specifically chest pathology retrieval. Given a query image taken from a data set of 443 images, the objective is to rank images according to similarity. Different features, including binary features, texture features, and deep learning (CNN) features are examined. In addition, two approaches are investigated for the retrieval task. One approach is based on the distance of image descriptors using the above features (hereon termed the "descriptor"-based approach); the second approach ("classification"-based approach) is based on a probability descriptor, generated by a pair-wise classification of each two classes (pathologies) and their decision values using an SVM classifier. Best results are achieved using deep learning features in a classification scheme.

Bayesian Image Segmentations by Potts Prior and Loopy Belief Propagation

NASA Astrophysics Data System (ADS)

Tanaka, Kazuyuki; Kataoka, Shun; Yasuda, Muneki; Waizumi, Yuji; Hsu, Chiou-Ting

2014-12-01

This paper presents a Bayesian image segmentation model based on Potts prior and loopy belief propagation. The proposed Bayesian model involves several terms, including the pairwise interactions of Potts models, and the average vectors and covariant matrices of Gauss distributions in color image modeling. These terms are often referred to as hyperparameters in statistical machine learning theory. In order to determine these hyperparameters, we propose a new scheme for hyperparameter estimation based on conditional maximization of entropy in the Potts prior. The algorithm is given based on loopy belief propagation. In addition, we compare our conditional maximum entropy framework with the conventional maximum likelihood framework, and also clarify how the first order phase transitions in loopy belief propagations for Potts models influence our hyperparameter estimation procedures.

Impact of anticipation in dynamical systems

NASA Astrophysics Data System (ADS)

Gerlee, P.; Tunstrøm, K.; Lundh, T.; Wennberg, B.

2017-12-01

Many animals, including humans, have predictive capabilities and, presumably, base their behavioral decisions—at least partially—upon an anticipated state of their environment. We explore a minimal version of this idea in the context of particles that interact according to a pairwise potential. Anticipation enters the picture by calculating the interparticle forces from linear extrapolations of the particle positions some time τ in the future. Simulations show that for intermediate values of τ , compared to a transient time scale defined by the potential and the initial conditions, the particles form rotating clusters in which the particles are arranged in a hexagonal pattern. Analysis of the system shows that anticipation induces energy dissipation and we show that the kinetic energy asymptotically decays as 1 /t . Furthermore, we show that the angular momentum is not necessarily conserved for τ >0 , and that asymmetries in the initial condition therefore can cause rotational movement. These results suggest that anticipation could play an important role in collective behavior, since it may induce pattern formation and stabilizes the dynamics of the system.

Relationship between reactive oxygen species and water-soluble organic compounds: Time-resolved benzene carboxylic acids measurement in the coastal area during the KORUS-AQ campaign.

PubMed

Bae, Min-Suk; Schauer, James J; Lee, Taehyoung; Jeong, Ju-Hee; Kim, Yoo-Keun; Ro, Chul-Un; Song, Sang-Keun; Shon, Zang-Ho

2017-12-01

This study investigated the relationship between water-soluble organic compounds of ambient particulate matter (PM) and cellular redox activity collected from May 28 to June 20 of 2016 at the west coastal site in the Republic of Korea during the KORea-US Air Quality (KORUS-AQ) campaign. Automatic four-hour integrated samples operated at a flow rate of 92 L per minute for the analysis of organic carbon (OC), water-soluble organic carbon (WSOC), elemental carbon (EC), water-soluble ions (WSIs), and benzene carboxylic acids (BCAs) were collected on a 47 mm quartz fiber filter. The influence of atmospheric transport processes was assessed by the Weather Research and Forecasting (WRF) model. OC, EC, WSOC, and BCA were determined by SUNET carbon analyzer, total organic carbon (TOC) analyzer, and liquid chromatography-mass spectrometry mass spectrometry (LC-MSMS), respectively. Twenty-four-hour integrated samples were collected for reactive oxygen species (ROS) analysis using a fluorogenic cell-based method to investigate the main chemical classes of toxicity. The results illustrate that WSOC and specific water-soluble species are associated with the oxidative potential of particulate matter. Pairwise correlation scatterplots between the daily-averaged WSOC and ROS (r 2 of 0.81), and 135-BCA and ROS (r 2 of 0.84), indicate that secondary organic aerosol production was highly associated with ROS activity. In addition, X-ray spectral analysis together with secondary electron images (SEIs) of PM 2.5 particles collected during high ROS concentration events clearly indicate that water-soluble organic aerosols are major contributors to PM 2.5 mass. This study provides insight into the components of particulate matter that are drivers of the oxidative potential of atmospheric particulate matter and potential tracers for this activity. Copyright © 2017 Elsevier Ltd. All rights reserved.

Multiple graph regularized protein domain ranking.

PubMed

Wang, Jim Jing-Yan; Bensmail, Halima; Gao, Xin

2012-11-19

Protein domain ranking is a fundamental task in structural biology. Most protein domain ranking methods rely on the pairwise comparison of protein domains while neglecting the global manifold structure of the protein domain database. Recently, graph regularized ranking that exploits the global structure of the graph defined by the pairwise similarities has been proposed. However, the existing graph regularized ranking methods are very sensitive to the choice of the graph model and parameters, and this remains a difficult problem for most of the protein domain ranking methods. To tackle this problem, we have developed the Multiple Graph regularized Ranking algorithm, MultiG-Rank. Instead of using a single graph to regularize the ranking scores, MultiG-Rank approximates the intrinsic manifold of protein domain distribution by combining multiple initial graphs for the regularization. Graph weights are learned with ranking scores jointly and automatically, by alternately minimizing an objective function in an iterative algorithm. Experimental results on a subset of the ASTRAL SCOP protein domain database demonstrate that MultiG-Rank achieves a better ranking performance than single graph regularized ranking methods and pairwise similarity based ranking methods. The problem of graph model and parameter selection in graph regularized protein domain ranking can be solved effectively by combining multiple graphs. This aspect of generalization introduces a new frontier in applying multiple graphs to solving protein domain ranking applications.

Automatic segmentation of mitochondria in EM data using pairwise affinity factorization and graph-based contour searching.

PubMed

Ghita, Ovidiu; Dietlmeier, Julia; Whelan, Paul F

2014-10-01

In this paper, we investigate the segmentation of closed contours in subcellular data using a framework that primarily combines the pairwise affinity grouping principles with a graph partitioning contour searching approach. One salient problem that precluded the application of these methods to large scale segmentation problems is the onerous computational complexity required to generate comprehensive representations that include all pairwise relationships between all pixels in the input data. To compensate for this problem, a practical solution is to reduce the complexity of the input data by applying an over-segmentation technique prior to the application of the computationally demanding strands of the segmentation process. This approach opens the opportunity to build specific shape and intensity models that can be successfully employed to extract the salient structures in the input image which are further processed to identify the cycles in an undirected graph. The proposed framework has been applied to the segmentation of mitochondria membranes in electron microscopy data which are characterized by low contrast and low signal-to-noise ratio. The algorithm has been quantitatively evaluated using two datasets where the segmentation results have been compared with the corresponding manual annotations. The performance of the proposed algorithm has been measured using standard metrics, such as precision and recall, and the experimental results indicate a high level of segmentation accuracy.

Remarkable sequence conservation of the last intron in the PKD1 gene.

PubMed

Rodova, Marianna; Islam, M Rafiq; Peterson, Kenneth R; Calvet, James P

2003-10-01

The last intron of the PKD1 gene (intron 45) was found to have exceptionally high sequence conservation across four mammalian species: human, mouse, rat, and dog. This conservation did not extend to the comparable intron in pufferfish. Pairwise comparisons for intron 45 showed 91% identity (human vs. dog) to 100% identity (mouse vs. rat) for an average for all four species of 94% identity. In contrast, introns 43 and 44 of the PKD1 gene had average pairwise identities of 57% and 54%, and exons 43, 44, and 45 and the coding region of exon 46 had average pairwise identities of 80%, 84%, 82%, and 80%. Intron 45 is 90 to 95 bp in length, with the major region of sequence divergence being in a central 4-bp to 9-bp variable region. RNA secondary structure analysis of intron 45 predicts a branching stem-loop structure in which the central variable region lies in one loop and the putative branch point sequence lies in another loop, suggesting that the intron adopts a specific stem-loop structure that may be important for its removal. Although intron 45 appears to conform to the class of small, G-triplet-containing introns that are spliced by a mechanism utilizing intron definition, its high sequence conservation may be a reflection of constraints imposed by a unique mechanism that coordinates splicing of this last PKD1 intron with polyadenylation.

Evaluating the Quality of Evidence from a Network Meta-Analysis

PubMed Central

Salanti, Georgia; Del Giovane, Cinzia; Chaimani, Anna; Caldwell, Deborah M.; Higgins, Julian P. T.

2014-01-01

Systematic reviews that collate data about the relative effects of multiple interventions via network meta-analysis are highly informative for decision-making purposes. A network meta-analysis provides two types of findings for a specific outcome: the relative treatment effect for all pairwise comparisons, and a ranking of the treatments. It is important to consider the confidence with which these two types of results can enable clinicians, policy makers and patients to make informed decisions. We propose an approach to determining confidence in the output of a network meta-analysis. Our proposed approach is based on methodology developed by the Grading of Recommendations Assessment, Development and Evaluation (GRADE) Working Group for pairwise meta-analyses. The suggested framework for evaluating a network meta-analysis acknowledges (i) the key role of indirect comparisons (ii) the contributions of each piece of direct evidence to the network meta-analysis estimates of effect size; (iii) the importance of the transitivity assumption to the validity of network meta-analysis; and (iv) the possibility of disagreement between direct evidence and indirect evidence. We apply our proposed strategy to a systematic review comparing topical antibiotics without steroids for chronically discharging ears with underlying eardrum perforations. The proposed framework can be used to determine confidence in the results from a network meta-analysis. Judgements about evidence from a network meta-analysis can be different from those made about evidence from pairwise meta-analyses. PMID:24992266

Determination of ensemble-average pairwise root mean-square deviation from experimental B-factors.

PubMed

Kuzmanic, Antonija; Zagrovic, Bojan

2010-03-03

Root mean-square deviation (RMSD) after roto-translational least-squares fitting is a measure of global structural similarity of macromolecules used commonly. On the other hand, experimental x-ray B-factors are used frequently to study local structural heterogeneity and dynamics in macromolecules by providing direct information about root mean-square fluctuations (RMSF) that can also be calculated from molecular dynamics simulations. We provide a mathematical derivation showing that, given a set of conservative assumptions, a root mean-square ensemble-average of an all-against-all distribution of pairwise RMSD for a single molecular species, (1/2), is directly related to average B-factors () and (1/2). We show this relationship and explore its limits of validity on a heterogeneous ensemble of structures taken from molecular dynamics simulations of villin headpiece generated using distributed-computing techniques and the Folding@Home cluster. Our results provide a basis for quantifying global structural diversity of macromolecules in crystals directly from x-ray experiments, and we show this on a large set of structures taken from the Protein Data Bank. In particular, we show that the ensemble-average pairwise backbone RMSD for a microscopic ensemble underlying a typical protein x-ray structure is approximately 1.1 A, under the assumption that the principal contribution to experimental B-factors is conformational variability. 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.