Multi-scale approaches to Food Sciences: computational QM and MM explorations at the microscopic level

L'obiettivo principale della politica di sicurezza alimentare è quello di garantire la salute dei consumatori attraverso regole e protocolli di sicurezza specifici. Al fine di rispondere ai requisiti di sicurezza alimentare e standardizzazione della qualità, nel 2002 il Parlamento Europeo e il Consiglio dell'UE (Regolamento (CE) 178/2002 (CE, 2002)), hanno cercato di uniformare concetti, principi e procedure in modo da fornire una base comune in materia di disciplina degli alimenti e mangimi provenienti da Stati membri a livello comunitario. La formalizzazione di regole e protocolli di standardizzazione dovrebbe però passare attraverso una più dettagliata e accurata comprensione ed armonizzazione delle proprietà globali (macroscopiche), pseudo-locali (mesoscopiche), ed eventualmente, locali (microscopiche) dei prodotti alimentari. L'obiettivo principale di questa tesi di dottorato è di illustrare come le tecniche computazionali possano rappresentare un valido supporto per l'analisi e ciò tramite (i) l’applicazione di protocolli e (ii) miglioramento delle tecniche ampiamente applicate. Una dimostrazione diretta delle potenzialità già offerte dagli approcci computazionali viene offerta nel primo lavoro in cui un virtual screening basato su docking è stato applicato al fine di valutare la preliminare xeno-androgenicità di alcuni contaminanti alimentari. Il secondo e terzo lavoro riguardano lo sviluppo e la convalida di nuovi descrittori chimico-fisici in un contesto 3D-QSAR. Denominata HyPhar (Hydrophobic Pharmacophore), la nuova metodologia così messa a punto è stata usata per esplorare il tema della selettività tra bersagli molecolari strutturalmente correlati e ha così dimostrato di possedere i necessari requisiti di applicabilità e adattabilità in un contesto alimentare. Nel complesso, i risultati ci permettono di essere fiduciosi nel potenziale impatto che le tecniche in silico potranno avere nella identificazione e chiarificazione di eventi molecolari implicati negli aspetti tossicologici e nutrizionali degli alimenti.

Általános egyensúlyi modellek alkalmazása gazdaságpolitikai elemzésekre (Application of general equilibrium models to economic policy analyses)

A szerző az alkalmazott többszektoros modellezés területén a lineáris programozási modellektől a számszerűsített általános egyensúlyi modellekig végbement változásokat tekinti át. Egy rövid történeti visszapillantás után a lineáris programozás módszereire épülő nemzetgazdasági szintű modellekkel összevetve mutatja be az általános egyensúlyi modellek közös, illetve eltérő jellemzőit. Egyidejűleg azt is érzékelteti, hogyan lehet az általános egyensúlyi modelleket a gazdaságpolitikai célok konzisztenciájának, a célok közötti átváltási lehetőségek elemzésére és általában a gazdaságpolitikai elképzelések érzékenységi vizsgálatára felhasználni. A szerző az elméleti-módszertani kérdések taglalását számszerűsített általános egyensúlyi modell segítségével illusztrálja. _______ The author surveys the changes having taken place in the field of multi-sector modeling, from the linear programming models to the quantified general equilibrium models. After a brief historical retrospection he presents the common and different characteristic features of the general equilibrium models by comparing them with the national economic level models based on the methods of linear programming. He also makes clear how the general equilibrium models can be used for analysing the consistency of economic policy targets, for the investigation of trade-off possibilities among the targets and, in general, for sensitivity analyses of economic policy targets. The discussion of theoretical and methodological quuestions is illustrated by the author with the aid of a quantified general equilibrium model.

Multi-Scaled Grassland-Woody Plant Dynamics in the Heterogeneous Marl Prairies of the Southern Everglades

The Everglades freshwater marl prairie is a dynamic and spatially heterogeneous landscape, containing thousands of tree islands nested within a marsh matrix. Spatial processes underlie population and community dynamics across the mosaic, especially the balance between woody and graminoid components, and landscape patterns reflect interactions among multiple biotic and abiotic drivers. To better understand these complex, multi-scaled relationships we employed a three-tiered hierarchical design to investigate the effects of seed source, hydrology, and more indirectly fire on the establishment of new woody recruits in the marsh, and to assess current tree island patterning across the landscape. Our analyses were conducted at the ground level at two scales, which we term the micro- and meso-scapes, and results were related to remotely detected tree island distributions assessed in the broader landscape, that is, the macro-scape. Seed source and hydrologic effects on recruitment in the micro- and meso-scapes were analyzed via logistic regression, and spatial aggregation in the macro-scape was evaluated using a grid-based univariate O-ring function. Results varied among regions and scales but several general trends were observed. The patterning of adult populations was the strongest driver of recruitment in the micro- and meso-scape prairies, with recruits frequently aggregating around adults or tree islands. However in the macro-scape biologically associated (second order) aggregation was rare, suggesting that emergent woody patches are heavily controlled by underlying physical and environmental factors such as topography, hydrology, and fire.

Toward a unified theory of task -oriented and relationship -oriented leader behavior: A multi -country generalizability study

The theoretical foundation of this study comes from the significant recurrence throughout the leadership literature of two distinct behaviors, task orientation and relationship orientation. Task orientation and relationship orientation are assumed to be generic behaviors, which are universally observed and applied in organizations, even though they may be uniquely enacted in organizations across cultures. The lack of empirical evidence supporting these assumptions provided the impetus to hypothetically develop and empirically confirm the universal application of task orientation and relationship orientation and the generalizability of their measurement in a cross-cultural setting. Task orientation and relationship orientation are operationalized through consideration and initiation of structure, two well-established theoretical leadership constructs. Multiple-group mean and covariance structures (MACS) analyses are used to simultaneously validate the generalizability of the two hypothesized constructs across the 12 cultural groups and to assess whether the similarities and differences discovered are measurement and scaling artifacts or reflect true cross-cultural differences. The data were collected by the author and others as part of a larger international research project. The data are comprised of 2341 managers from 12 countries/regions. The results provide compelling evidence that task orientation and relationship orientation, reliably and validly operationalized through consideration and initiation of structure, are generalizable across the countries/regions sampled. But the results also reveal significant differences in the perception of these behaviors, suggesting that some aspects of task orientation and relationship orientation are strongly affected by cultural influences. These (similarities and) differences reflect directly interpretable, error-free effects among the constructs at the behavioral level. Thus, task orientation and relationship orientation can demonstrate different relations among cultures, yet still be defined equivalently across the 11 cultures studied. The differences found in this study are true differences and may contain information about cultural influences characterizing each cultural context (i.e. group). The nature of such influences should be examined before the results can be meaningfully interpreted. To examine the effects of cultural characteristics on the constructs, additional hypotheses on the constructs' latent parameters can be tested across groups. Construct-level tests are illustrated in hypothetical examples in light of the study's results. The study contributes significantly to the theoretical understanding of the nature and generalizability of psychological constructs. The theoretical and practical implications of embedding context into a unified theory of task orientated and relationship oriented leader behavior are proposed. Limitations and contributions are also discussed. ^

Multi-scale score level fusion of local descriptors for gender classification in the wild

The 2015 FRVT gender classification (GC) report evidences the problems that current approaches tackle in situations with large variations in pose, illumination, background and facial expression. The report suggests that both commercial and research solutions are hardly able to reach an accuracy over 90% for The Images of Groups dataset, a proven scenario exhibiting unrestricted or in the wild conditions. In this paper, we focus on this challenging dataset, stepping forward in GC performance by observing: 1) recent literature results combining multiple local descriptors, and 2) the psychophysics evidences of the greater importance of the ocular and mouth areas to solve this task...

Multi-purpose adaptable business tier components based on Call Level Interfaces

Call Level Interfaces (CLI) play a key role in business tiers of relational and on some NoSQL database applications whenever a fine tune control between application tiers and the host databases is a key requirement. Unfortunately, in spite of this significant advantage, CLI are low level API, this way not addressing high level architectural requirements. Among the examples we emphasize two situations: a) the need to decouple or not to decouple the development process of business tiers from the development process of application tiers and b) the need to automatically adapt business tiers to new business and/or security needs at runtime. To tackle these CLI drawbacks, and simultaneously keep their advantages, this paper proposes an architecture relying on CLI from which multi-purpose business tiers components are built, herein referred to as Adaptable Business Tier Components (ABTC). Beyond the reference architecture, this paper presents a proof of concept based on Java and Java Database Connectivity (an example of CLI).

ABTC: multi-purpose adaptable business tier components based on Call Level Interfaces

Call Level Interfaces (CLI) are low level API that play a key role in database applications whenever a fine tune control between application tiers and the host databases is a key requirement. Unfortunately, in spite of this significant advantage, CLI were not designed to address organizational requirements and contextual runtime requirements. Among the examples we emphasize the need to decouple or not to decouple the development process of business tiers from the development process of application tiers and also the need to automatically adapt to new business and/or security needs at runtime. To tackle these CLI drawbacks, and simultaneously keep their advantages, this paper proposes an architecture relying on CLI from which multi-purpose business tiers components are built, herein referred to as Adaptable Business Tier Components (ABTC). This paper presents the reference architecture for those components and a proof of concept based on Java and Java Database Connectivity (an example of CLI).

Language-based Techniques for Practical and Trustworthy Secure Multi-party Computations

Secure Multi-party Computation (MPC) enables a set of parties to collaboratively compute, using cryptographic protocols, a function over their private data in a way that the participants do not see each other's data, they only see the final output. Typical MPC examples include statistical computations over joint private data, private set intersection, and auctions. While these applications are examples of monolithic MPC, richer MPC applications move between "normal" (i.e., per-party local) and "secure" (i.e., joint, multi-party secure) modes repeatedly, resulting overall in mixed-mode computations. For example, we might use MPC to implement the role of the dealer in a game of mental poker -- the game will be divided into rounds of local decision-making (e.g. bidding) and joint interaction (e.g. dealing). Mixed-mode computations are also used to improve performance over monolithic secure computations. Starting with the Fairplay project, several MPC frameworks have been proposed in the last decade to help programmers write MPC applications in a high-level language, while the toolchain manages the low-level details. However, these frameworks are either not expressive enough to allow writing mixed-mode applications or lack formal specification, and reasoning capabilities, thereby diminishing the parties' trust in such tools, and the programs written using them. Furthermore, none of the frameworks provides a verified toolchain to run the MPC programs, leaving the potential of security holes that can compromise the privacy of parties' data. This dissertation presents language-based techniques to make MPC more practical and trustworthy. First, it presents the design and implementation of a new MPC Domain Specific Language, called Wysteria, for writing rich mixed-mode MPC applications. Wysteria provides several benefits over previous languages, including a conceptual single thread of control, generic support for more than two parties, high-level abstractions for secret shares, and a fully formalized type system and operational semantics. Using Wysteria, we have implemented several MPC applications, including, for the first time, a card dealing application. The dissertation next presents Wys*, an embedding of Wysteria in F*, a full-featured verification oriented programming language. Wys* improves on Wysteria along three lines: (a) It enables programmers to formally verify the correctness and security properties of their programs. As far as we know, Wys* is the first language to provide verification capabilities for MPC programs. (b) It provides a partially verified toolchain to run MPC programs, and finally (c) It enables the MPC programs to use, with no extra effort, standard language constructs from the host language F*, thereby making it more usable and scalable. Finally, the dissertation develops static analyses that help optimize monolithic MPC programs into mixed-mode MPC programs, while providing similar privacy guarantees as the monolithic versions.

MULTI-UNIT ACCIDENT CONTRIBUTIONS TO U.S. NUCLEAR REGULATORY COMMISSION QUANTITATIVE HEALTH OBJECTIVES: A SAFETY GOAL POLICY ANALYSIS USING MODELS FROM STATE-OF-THE-ART REACTOR CONSEQUENCE ANALYSES

The U.S. Nuclear Regulatory Commission implemented a safety goal policy in response to the 1979 Three Mile Island accident. This policy addresses the question “How safe is safe enough?” by specifying quantitative health objectives (QHOs) for comparison with results from nuclear power plant (NPP) probabilistic risk analyses (PRAs) to determine whether proposed regulatory actions are justified based on potential safety benefit. Lessons learned from recent operating experience—including the 2011 Fukushima accident—indicate that accidents involving multiple units at a shared site can occur with non-negligible frequency. Yet risk contributions from such scenarios are excluded by policy from safety goal evaluations—even for the nearly 60% of U.S. NPP sites that include multiple units. This research develops and applies methods for estimating risk metrics for comparison with safety goal QHOs using models from state-of-the-art consequence analyses to evaluate the effect of including multi-unit accident risk contributions in safety goal evaluations.

Multi-Scale Governance of Sustainable Natural Resource Use—Challenges and Opportunities for Monitoring and Institutional Development at the National and Global Level

In a globalized economy, the use of natural resources is determined by the demand of modern production and consumption systems, and by infrastructure development. Sustainable natural resource use will require good governance and management based on sound scientific information, data and indicators. There is a rich literature on natural resource management, yet the national and global scale and macro-economic policy making has been underrepresented. We provide an overview of the scholarly literature on multi-scale governance of natural resources, focusing on the information required by relevant actors from local to global scale. Global natural resource use is largely determined by national, regional, and local policies. We observe that in recent decades, the development of public policies of natural resource use has been fostered by an “inspiration cycle” between the research, policy and statistics community, fostering social learning. Effective natural resource policies require adequate monitoring tools, in particular indicators for the use of materials, energy, land, and water as well as waste and GHG emissions of national economies. We summarize the state-of-the-art of the application of accounting methods and data sources for national material flow accounts and indicators, including territorial and product-life-cycle based approaches. We show how accounts on natural resource use can inform the Sustainable Development Goals (SDGs) and argue that information on natural resource use, and in particular footprint indicators, will be indispensable for a consistent implementation of the SDGs. We recognize that improving the knowledge base for global natural resource use will require further institutional development including at national and international levels, for which we outline options.

How can the land managers and his multi-stakeholder network at the farm level influence the multifunctional transitions pathways?

The changing role of agriculture is at the core of transition pathways in many rural areas. Productivism, post-productivism and multifunctionality have been targeted towards a possible conceptualization of the transition happening in rural areas. The factors of change, including productivist and post-productivist trends, are combined in various ways and have gone in quite diverse directions and intensities, in individual regions and localities. Even, in the same holding, productivist and post-productivist strategies can co-exist spatially, temporally, structurally, leading to a higher complexity in changing patterns. In south Portugal extensive landscapes, dominated by traditionally managed agro-forestry systems under a fuzzy land use pattern, multifunctionality at the farm level is indeed conducted by different stakeholders whose interests may or not converge: a multifunctional land management may indeed incorporate post-productivist and productivist agents. These stakeholders act under different levels of ownership, management and use, reflecting a particular land management dynamic, in which different interests may exist, from commercial production to a variety of other functions (hunting, bee-keeping, subsistence farming, etc.), influencing management at the farm level and its supposed transition trajectory. This multistakeholder dynamic is composed by the main land-manager (the one who takes the main decisions), sub land-managers (land-managers under the rules of the main land-manager), workers and users (locals or outsiders), whose interest and action within the holding may vary differently according to future (policy, market, etc.) trends, and therefore reflect more or less resilient systems. The goal of the proposed presentation is to describe the multi-stakeholder relations at the farm level, its spatial expression and the factors influencing the land management system resilience in face of the transition trends in place.

Stable isotope and multi-analytical investigation of Monte da Cegonha: A Late Antiquity population in southern Portugal

This study presents for the first time the diet of a Late Antiquity population in southern Portugal (Civitas of Pax Julia), from the Roman villa of Monte da Cegonha (predominantly 7th century CE). Stable isotope analysis (δ13C, δ15N, δ18O, 87Sr/86Sr) of human and faunal bone collagen and apatite was conducted in order to understand the influence of Roman subsistence strategies on the way of life of rural inhabitants of the area of Pax Julia and to explore their diet (types of ingested plants, amount of animal resources, terrestrial versus marine resources). X-ray diffraction (XRD) and Fourier transform infra-red spectroscopy (FTIR) analyses were used to determine the degree of bone diagenesis and assess the reliability of the bone stable isotopic composition for palaeodietary reconstruction. Anthropological analysis revealed a cariogenic diet, rich in starchy food and carbohydrates, in at least in two individuals based on the frequency of dental caries. Collagen and apatite carbon isotopic analysis suggested that C3 plants were the basis of the population's diet, complemented with some terrestrial meat and its by-products as reflected by the observed bone collagen nitrogen isotopic composition. Moreover, whilst the fairly low apatite-collagen spacing recorded in some skeletons (at around 4‰) may have been due to freshwater organisms intake, the relatively low nitrogen values observed indicate that this consumption did not occur very often, unless in the form of fresh fish of low trophic level or fish sauces. There were no significant differences in isotopic values depending on gender or burial type. Strontium and oxygen isotopic composition of bone apatite revealed a sedentary community, with the exception of a male individual who probably did not spend his childhood in Monte da Cegonha.

Photoelastic And Finite Element Analyses Of Occlusal Loads In Mandibular Body.

This study proposed to evaluate the mandibular biomechanics in the posterior dentition based on experimental and computational analyses. The analyses were performed on a model of human mandible, which was modeled by epoxy resin for photoelastic analysis and by computer-aided design for finite element analysis. To standardize the evaluation, specific areas were determined at the lateral surface of mandibular body. The photoelastic analysis was configured through a vertical load on the first upper molar and fixed support at the ramus of mandible. The same configuration was used in the computer simulation. Force magnitudes of 50, 100, 150, and 200 N were applied to evaluate the bone stress. The stress results presented similar distribution in both analyses, with the more intense stress being at retromolar area and oblique line and alveolar process at molar level. This study presented the similarity of results in the experimental and computational analyses and, thus, showed the high importance of morphology biomechanical characterization at posterior dentition.