A predictor of membrane class:discriminating α-helical and β-barrel membrane proteins from non-membranous proteins

Accurate protein structure prediction remains an active objective of research in bioinformatics. Membrane proteins comprise approximately 20% of most genomes. They are, however, poorly tractable targets of experimental structure determination. Their analysis using bioinformatics thus makes an important contribution to their on-going study. Using a method based on Bayesian Networks, which provides a flexible and powerful framework for statistical inference, we have addressed the alignment-free discrimination of membrane from non-membrane proteins. The method successfully identifies prokaryotic and eukaryotic α-helical membrane proteins at 94.4% accuracy, β-barrel proteins at 72.4% accuracy, and distinguishes assorted non-membranous proteins with 85.9% accuracy. The method here is an important potential advance in the computational analysis of membrane protein structure. It represents a useful tool for the characterisation of membrane proteins with a wide variety of potential applications.

Potapov-Ginsburg Transformation and Functional Models of Non-Dissipative Operators

2000 Mathematics Subject Classification: Primary 47A20, 47A45; Secondary 47A48.

Local Energy Decay in Even Dimensions for the Wave Equation with a Time-Periodic Non-Trapping Metric and Applications to Strichartz Estimates

2000 Mathematics Subject Classification: 35B40, 35L15.

Multi-threaded parallel simulation of non-local non-linear problems in ultrashort laser pulse propagation in the presence of plasma

We describe a parallel multi-threaded approach for high performance modelling of wide class of phenomena in ultrafast nonlinear optics. Specific implementation has been performed using the highly parallel capabilities of a programmable graphics processor. © 2011 SPIE.

Non-uniqueness through duality in the von Neumann growth models

Duality can be viewed as the soul of each von Neumann growth model. This is not at all surprising because von Neumann (1955), a mathematical genius, extensively studied quantum mechanics which involves a “dual nature” (electromagnetic waves and discrete corpuscules or light quanta). This may have had some influence on developing his own economic duality concept. The main object of this paper is to restore the spirit of economic duality in the investigations of the multiple von Neumann equilibria. By means of the (ir)reducibility taxonomy in Móczár (1995) the author transforms the primal canonical decomposition given by Bromek (1974) in the von Neumann growth model into the synergistic primal and dual canonical decomposition. This enables us to obtain all the information about the steadily maintainable states of growth sustained by the compatible price-constellations at each distinct expansion factor.

Learning Data-Driven Models of Non-Verbal Behaviors for Building Rapport Using an Intelligent Virtual Agent

There is a growing societal need to address the increasing prevalence of behavioral health issues, such as obesity, alcohol or drug use, and general lack of treatment adherence for a variety of health problems. The statistics, worldwide and in the USA, are daunting. Excessive alcohol use is the third leading preventable cause of death in the United States (with 79,000 deaths annually), and is responsible for a wide range of health and social problems. On the positive side though, these behavioral health issues (and associated possible diseases) can often be prevented with relatively simple lifestyle changes, such as losing weight with a diet and/or physical exercise, or learning how to reduce alcohol consumption. Medicine has therefore started to move toward finding ways of preventively promoting wellness, rather than solely treating already established illness. Evidence-based patient-centered Brief Motivational Interviewing (BMI) interven- tions have been found particularly effective in helping people find intrinsic motivation to change problem behaviors after short counseling sessions, and to maintain healthy lifestyles over the long-term. Lack of locally available personnel well-trained in BMI, however, often limits access to successful interventions for people in need. To fill this accessibility gap, Computer-Based Interventions (CBIs) have started to emerge. Success of the CBIs, however, critically relies on insuring engagement and retention of CBI users so that they remain motivated to use these systems and come back to use them over the long term as necessary. Because of their text-only interfaces, current CBIs can therefore only express limited empathy and rapport, which are the most important factors of health interventions. Fortunately, in the last decade, computer science research has progressed in the design of simulated human characters with anthropomorphic communicative abilities. Virtual characters interact using humans’ innate communication modalities, such as facial expressions, body language, speech, and natural language understanding. By advancing research in Artificial Intelligence (AI), we can improve the ability of artificial agents to help us solve CBI problems. To facilitate successful communication and social interaction between artificial agents and human partners, it is essential that aspects of human social behavior, especially empathy and rapport, be considered when designing human-computer interfaces. Hence, the goal of the present dissertation is to provide a computational model of rapport to enhance an artificial agent’s social behavior, and to provide an experimental tool for the psychological theories shaping the model. Parts of this thesis were already published in [LYL+12, AYL12, AL13, ALYR13, LAYR13, YALR13, ALY14].

Hourly values of X, Y and Z geomagnetic components recorded at Coimbra Station (IAGA code: COI) and local geomagnetic K indices for 2007 to 2014

This study examines the performance of series of two geomagnetic indices and series synthesized from a semi-empirical model of magnetospheric currents, in explaining the geomagnetic activity observed at Northern Hemipshere's mid-latitude ground-based stations. We analyse data, for the 2007 to 2014 period, from four magnetic observatories (Coimbra, Portugal; Panagyurishte, Bulgary; Novosibirsk, Russia and Boulder, USA), at geomagnetic latitudes between 40° and 50° N. The quiet daily (QD) variation is firstly removed from the time series of the geomagnetic horizontal component (H) using natural orthogonal components (NOC) tools. We compare the resulting series with series of storm-time disturbance (Dst) and ring current (RC) indices and with H series synthesized from the Tsyganenko and Sitnov (2005, doi:10.1029/2004JA010798) (TS05) semi-empirical model of storm-time geomagnetic field. In the analysis, we separate days with low and high local K-index values. Our results show that NOC models are as efficient as standard models of QD variation in preparing raw data to be compared with proxies, but with much less complexity. For the two stations in Europe, we obtain indication that NOC models could be able to separate ionospheric and magnetospheric contributions. Dst and RC series explain the four observatory H-series successfully, with values for the mean of significant correlation coefficients, from 0.5 to 0.6 during low geomagnetic activity (K less than 4) and from 0.6 to 0.7 for geomagnetic active days (K greater than or equal to 4). With regard to the performance of TS05, our results show that the four observatories separate into two groups: Coimbra and Panagyurishte, in one group, for which the magnetospheric/ionospheric ratio in QD variation is smaller, a dominantly QD ionospheric contribution can be removed and TS05 simulations are the best proxy; Boulder and Novosibirsk,in the other group, for which the ionospheric and magnetospheric contributions in QD variation can not be differentiated and correlations with TS05 series can not be made to improve. The main contributor to magnetospheric QD signal are Birkeland currents. The relatively good success of TS05 model in explaining ground-based irregular geomagnetic activity at mid-latitudes makes it an effective tool to classify storms according to their main sources. For Coimbra and Panagyurishte in particular, where ionospheric and magnetospheric daily contributions seem easier to separate, we can aspire to use the TS05 model for ensemble generation in space weather (SW) forecasting and interpretation of past SW events.

Modeled monthly local topographic lapse rates, Pacific Northwest, USA

An emerging approach to downscaling the projections from General Circulation Models (GCMs) to scales relevant for basin hydrology is to use output of GCMs to force higher-resolution Regional Climate Models (RCMs). With spatial resolution often in the tens of kilometers, however, even RCM output will likely fail to resolve local topography that may be climatically significant in high-relief basins. Here we develop and apply an approach for downscaling RCM output using local topographic lapse rates (empirically-estimated spatially and seasonally variable changes in climate variables with elevation). We calculate monthly local topographic lapse rates from the 800-m Parameter-elevation Regressions on Independent Slopes Model (PRISM) dataset, which is based on regressions of observed climate against topographic variables. We then use these lapse rates to elevationally correct two sources of regional climate-model output: (1) the North American Regional Reanalysis (NARR), a retrospective dataset produced from a regional forecasting model constrained by observations, and (2) a range of baseline climate scenarios from the North American Regional Climate Change Assessment Program (NARCCAP), which is produced by a series of RCMs driven by GCMs. By running a calibrated and validated hydrologic model, the Soil and Water Assessment Tool (SWAT), using observed station data and elevationally-adjusted NARR and NARCCAP output, we are able to estimate the sensitivity of hydrologic modeling to the source of the input climate data. Topographic correction of regional climate-model data is a promising method for modeling the hydrology of mountainous basins for which no weather station datasets are available or for simulating hydrology under past or future climates.

Active suspension development based on energy analysis

This research focuses on developing active suspension optimal controllers for two linear and non-linear half-car models. A detailed comparison between quarter-car and half-car active suspension approaches is provided for improving two important scenarios in vehicle dynamics, i.e. ride quality and road holding. Having used a half-car vehicle model, heave and pitch motion are analyzed for those scenarios, with cargo mass as a variable. The governing equations of the system are analysed in a multi-energy domain package, i.e., 20-Sim. System equations are presented in the bond-graph language to facilitate calculation of energy usage. The results present optimum set of gains for both ride quality and road holding scenarios are the gains which has derived when maximum allowable cargo mass is considered for the vehicle. The energy implications of substituting passive suspension units with active ones are studied by considering not only the energy used by the actuator, but also the reduction in energy lost through the passive damper. Energy analysis showed less energy was dissipated in shock absorbers when either quarter-car or half-car controllers were used instead of passive suspension. It was seen that more energy could be saved by using half-car active controllers than the quarter-car ones. Results also proved that using active suspension units, whether quarter-car or half-car based, under those realistic limitations is energy-efficient and suggested.

Renormalization group flows between non-unitary conformal models

Recentemente sono stati valutati come fisicamente consistenti diversi modelli non-hermitiani sia in meccanica quantistica che in teoria dei campi. La classe dei modelli pseudo-hermitiani, infatti, si adatta ad essere usata per la descrizione di sistemi fisici dal momento che, attraverso un opportuno operatore metrico, risulta possibile ristabilire una struttura hermitiana ed unitaria. I sistemi PT-simmetrici, poi, sono una categoria particolarmente studiata in letteratura. Gli esempi riportati sembrano suggerire che anche le cosiddette teorie conformi non-unitarie appartengano alla categoria dei modelli PT-simmetrici, e possano pertanto adattarsi alla descrizione di fenomeni fisici. In particolare, si tenta qui la costruzione di determinate lagrangiane Ginzburg-Landau per alcuni modelli minimali non-unitari, sulla base delle identificazioni esistenti per quanto riguarda i modelli minimali unitari. Infine, si suggerisce di estendere il dominio del noto teorema c alla classe delle teorie di campo PT-simmetriche, e si propongono alcune linee per una possibile dimostrazione dell'ipotizzato teorema c_{eff}.

Application of Numerical Methods to Study Arrangement and Fracture of Lithium-Ion Microstructure

The focus of this work is to develop and employ numerical methods that provide characterization of granular microstructures, dynamic fragmentation of brittle materials, and dynamic fracture of three-dimensional bodies.

We first propose the fabric tensor formalism to describe the structure and evolution of lithium-ion electrode microstructure during the calendaring process. Fabric tensors are directional measures of particulate assemblies based on inter-particle connectivity, relating to the structural and transport properties of the electrode. Applying this technique to X-ray computed tomography of cathode microstructure, we show that fabric tensors capture the evolution of the inter-particle contact distribution and are therefore good measures for the internal state of and electronic transport within the electrode.

We then shift focus to the development and analysis of fracture models within finite element simulations. A difficult problem to characterize in the realm of fracture modeling is that of fragmentation, wherein brittle materials subjected to a uniform tensile loading break apart into a large number of smaller pieces. We explore the effect of numerical precision in the results of dynamic fragmentation simulations using the cohesive element approach on a one-dimensional domain. By introducing random and non-random field variations, we discern that round-off error plays a significant role in establishing a mesh-convergent solution for uniform fragmentation problems. Further, by using differing magnitudes of randomized material properties and mesh discretizations, we find that employing randomness can improve convergence behavior and provide a computational savings.

The Thick Level-Set model is implemented to describe brittle media undergoing dynamic fragmentation as an alternative to the cohesive element approach. This non-local damage model features a level-set function that defines the extent and severity of degradation and uses a length scale to limit the damage gradient. In terms of energy dissipated by fracture and mean fragment size, we find that the proposed model reproduces the rate-dependent observations of analytical approaches, cohesive element simulations, and experimental studies.

Lastly, the Thick Level-Set model is implemented in three dimensions to describe the dynamic failure of brittle media, such as the active material particles in the battery cathode during manufacturing. The proposed model matches expected behavior from physical experiments, analytical approaches, and numerical models, and mesh convergence is established. We find that the use of an asymmetrical damage model to represent tensile damage is important to producing the expected results for brittle fracture problems.

The impact of this work is that designers of lithium-ion battery components can employ the numerical methods presented herein to analyze the evolving electrode microstructure during manufacturing, operational, and extraordinary loadings. This allows for enhanced designs and manufacturing methods that advance the state of battery technology. Further, these numerical tools have applicability in a broad range of fields, from geotechnical analysis to ice-sheet modeling to armor design to hydraulic fracturing.

Identification des grands utilisateurs de soins de santé chez les patients souffrant de la douleur chronique non cancéreuse et suivis en soins de première ligne

Contexte: La douleur chronique non cancéreuse (DCNC) génère des retombées économiques et sociétales importantes. L’identification des patients à risque élevé d’être de grands utilisateurs de soins de santé pourrait être d’une grande utilité; en améliorant leur prise en charge, il serait éventuellement possible de réduire leurs coûts de soins de santé. Objectif: Identifier les facteurs prédictifs bio-psycho-sociaux des grands utilisateurs de soins de santé chez les patients souffrant de DCNC et suivis en soins de première ligne. Méthodologie: Des patients souffrant d’une DCNC modérée à sévère depuis au moins six mois et bénéficiant une ordonnance valide d’un analgésique par un médecin de famille ont été recrutés dans des pharmacies communautaires du territoire du Réseau universitaire intégré de santé (RUIS), de l’Université de Montréal entre Mai 2009 et Janvier 2010. Ce dernier est composé des six régions suivantes : Mauricie et centre du Québec, Laval, Montréal, Laurentides, Lanaudière et Montérégie. Les caractéristiques bio-psycho-sociales des participants ont été documentées à l’aide d’un questionnaire écrit et d’une entrevue téléphonique au moment du recrutement. Les coûts directs de santé ont été estimés à partir des soins et des services de santé reçus au cours de l’année précédant et suivant le recrutement et identifiés à partir de la base de données de la Régie d’Assurance maladie du Québec, RAMQ (assureur publique de la province du Québec). Ces coûts incluaient ceux des hospitalisations reliées à la douleur, des visites à l’urgence, des soins ambulatoires et de la médication prescrite pour le traitement de la douleur et la gestion des effets secondaires des analgésiques. Les grands utilisateurs des soins de santé ont été définis comme étant ceux faisant partie du quartile le plus élevé de coûts directs annuels en soins de santé dans l’année suivant le recrutement. Des modèles de régression logistique multivariés et le critère d’information d’Akaike ont permis d’identifier les facteurs prédictifs des coûts directs élevés en soins de santé. Résultats: Le coût direct annuel médian en soins de santé chez les grands utilisateurs de soins de santé (63 patients) était de 7 627 CAD et de 1 554 CAD pour les utilisateurs réguliers (188 patients). Le modèle prédictif final du risque d’être un grand utilisateur de soins de santé incluait la douleur localisée au niveau des membres inférieurs (OR = 3,03; 95% CI: 1,20 - 7,65), la réduction de la capacité fonctionnelle liée à la douleur (OR = 1,24; 95% CI: 1,03 - 1,48) et les coûts directs en soins de santé dans l’année précédente (OR = 17,67; 95% CI: 7,90 - 39,48). Les variables «sexe», «comorbidité», «dépression» et «attitude envers la guérison médicale» étaient également retenues dans le modèle prédictif final. Conclusion: Les patients souffrant d’une DCNC au niveau des membres inférieurs et présentant une détérioration de la capacité fonctionnelle liée à la douleur comptent parmi ceux les plus susceptibles d’être de grands utilisateurs de soins et de services. Le coût direct en soins de santé dans l’année précédente était également un facteur prédictif important. Améliorer la prise en charge chez cette catégorie de patients pourrait influencer favorablement leur état de santé et par conséquent les coûts assumés par le système de santé.

Dissolution of a spatially variable DNAPL (dense non aqueous phase liquid) source

Dissolution of non-aqueous phase liquids (NAPLs) or gases into groundwater is a key process, both for contamination problems originating from organic liquid sources, and for dissolution trapping in geological storage of CO2. Dissolution in natural systems typically will involve both high and low NAPL saturations and a wide range of pore water flow velocities within the same source zone for dissolution to groundwater. To correctly predict dissolution in such complex systems and as the NAPL saturations change over time, models must be capable of predicting dissolution under a range of saturations and flow conditions. To provide data to test and validate such models, an experiment was conducted in a two-dimensional sand tank, where the dissolution of a spatially variable, 5x5 cm**2 DNAPL tetrachloroethene source was carefully measured using x-ray attenuation techniques at a resolution of 0.2x0.2 cm**2. By continuously measuring the NAPL saturations, the temporal evolution of DNAPL mass loss by dissolution to groundwater could be measured at each pixel. Next, a general dissolution and solute transport code was written and several published rate-limited (RL) dissolution models and a local equilibrium (LE) approach were tested against the experimental data. It was found that none of the models could adequately predict the observed dissolution pattern, particularly in the zones of higher NAPL saturation. Combining these models with a model for NAPL pool dissolution produced qualitatively better agreement with experimental data, but the total matching error was not significantly improved. A sensitivity study of commonly used fitting parameters further showed that several combinations of these parameters could produce equally good fits to the experimental observations. The results indicate that common empirical model formulations for RL dissolution may be inadequate in complex, variable saturation NAPL source zones, and that further model developments and testing is desirable.

Investigating the potential magnetic origin of wind variability in OB stars

In this thesis, the origin of large-scale structures in hot star winds, believed to be responsible for the presence of discrete absorption components (DACs) in the absorption troughs of ultraviolet resonance lines, is constrained using both observations and numerical simulations. These structures are understood as arising from bright regions on the stellar surface, although their physical cause remains unknown. First, we use high quality circular spectropolarimetric observations of 13 well-studied OB stars to evaluate the potential role of dipolar magnetic fields in producing DACs. We perform longitudinal field measurements and place limits on the field strength using Bayesian inference, assuming that it is dipolar. No magnetic field was detected within this sample. The derived constraints statistically refute any significant dynamical influence from a magnetic dipole on the wind for all of these stars, ruling out such fields as a cause for DACs. Second, we perform numerical simulations using bright spots constrained by broadband optical photometric observations. We calculate hydrodynamical wind models using three sets of spot sizes and strengths. Co-rotating interaction regions are yielded in each model, and radiative transfer shows that the properties of the variations in the UV resonance lines synthesized from these models are consistent with those found in observed UV spectra, establishing the first consistent link between UV spectroscopic line profile variability and photometric variations and thus supporting the bright spot paradigm (BSP). Finally, we develop and apply a phenomenological model to quantify the measurable effects co-rotating bright spots would have on broadband optical photometry and on the profiles of photopheric lines in optical spectra. This model can be used to evaluate the existence of these spots, and, in the event of their detection, characterize them. Furthermore, a tentative spot evolution model is presented. A preliminary analysis of its output, compared to the observed photometric variations of xi Persei, suggests the possible existence of “active longitudes” on the surface of this star. Future work will expand the range of observational diagnostics that can be interpreted within the BSP, and link phenomenology (bright spots) to physical processes (magnetic spots or non-radial pulsations).

Women into Non-Traditional Sectors: Addressing Gender Segregation in the Northern Ireland Workforce

The horizontal segregation of the workforce along gender lines tends to assign women to lower paid, lower status employment. Consequently, schemes to address segregation have focused on preparing women to enter non‐traditional occupations through training and development processes. This article examines models to encourage women into non‐traditional employment, focusing on the Women into Non‐Traditional Sectors (WINS) project in Belfast, Northern Ireland. However, changing women to suit a hostile work environment assumes women to be the problem, whereas it is the barriers that women face in undertaking non‐traditional jobs that need to be changed. It is concluded, therefore, that while models such as WINS can be successful in assisting women into non‐traditional sectors, change processes to make workplaces more accessible are a more pressing and appropriate approach to de‐segregating the workforce.