Academic literature on the topic 'Generalized-Born'
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Journal articles on the topic "Generalized-Born"
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Lee, Michael S., Freddie R. Salsbury, and Charles L. Brooks. "Novel generalized Born methods." Journal of Chemical Physics 116, no. 24 (2002): 10606–14. http://dx.doi.org/10.1063/1.1480013.
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Marenich, Aleksandr V., Christopher J. Cramer, and Donald G. Truhlar. "Generalized Born Solvation Model SM12." Journal of Chemical Theory and Computation 9, no. 1 (2012): 609–20. http://dx.doi.org/10.1021/ct300900e.
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Comelli, Denis. "Generalized Born Infeld gravitational action." Journal of Physics: Conference Series 33 (March 1, 2006): 303–8. http://dx.doi.org/10.1088/1742-6596/33/1/035.
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Kruglov, S. I. "On generalized Born–Infeld electrodynamics." Journal of Physics A: Mathematical and Theoretical 43, no. 37 (2010): 375402. http://dx.doi.org/10.1088/1751-8113/43/37/375402.
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Xu, Zhenli, Xiaolin Cheng, and Haizhao Yang. "Treecode-based generalized Born method." Journal of Chemical Physics 134, no. 6 (2011): 064107. http://dx.doi.org/10.1063/1.3552945.
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Zhang, Wei, Tingjun Hou, and Xiaojie Xu. "New Born Radii Deriving Method for Generalized Born Model." Journal of Chemical Information and Modeling 45, no. 1 (2005): 88–93. http://dx.doi.org/10.1021/ci0497408.
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Schuster, Gerard T. "A hybrid BIE+Born series modeling scheme: Generalized Born series." Journal of the Acoustical Society of America 77, no. 3 (1985): 865–79. http://dx.doi.org/10.1121/1.392055.
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Fogolari, Federico, Alessandra Corazza, and Gennaro Esposito. "Generalized Born forces: Surface integral formulation." Journal of Chemical Physics 138, no. 5 (2013): 054112. http://dx.doi.org/10.1063/1.4789537.
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Chapman, C. H., and R. T. Coates. "Generalized Born scattering in anisotropic media." Wave Motion 19, no. 4 (1994): 309–41. http://dx.doi.org/10.1016/0165-2125(94)90001-9.
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Brown, Russell A., and David A. Case. "Second derivatives in generalized Born theory." Journal of Computational Chemistry 27, no. 14 (2006): 1662–75. http://dx.doi.org/10.1002/jcc.20479.
Full textDissertations / Theses on the topic "Generalized-Born"
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Aguilar, Huacan Boris Abner. "Improving of the accuracy and efficiency of implicit solvent models in Biomolecular Modeling." Diss., Virginia Tech, 2014. http://hdl.handle.net/10919/64409.
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Biomolecular Modeling is playing an important role in many practical applications such
as biotechnology and structure-based drug design. One of the essential requirements of
Biomolecular modeling is an accurate description of the solvent (water). The challenge is
to make this description computationally facile that is reasonably fast, simple, robust and
easy to incorporate into existing software packages. The most rigorous procedure to model
the effect of aqueous solvent is to explicitly model every water molecule in the system. For
many practical applications, this approach is computationally too intense, as the number of
required water atoms is on average one order of magnitude larger than the number of atoms
of the molecule of interest.
Implicit solvent models, in which solvent molecules are represented by a continuum function,
have become a popular alternative to explicit solvent methods as they are computationally
more efficient. The Generalized Born (GB) implicit solvent has become quite popular due
to its relative simplicity and computational efficiency. However, recent studies showed serious
deficiencies of many GB variants when applied to Biomolecular Modeling such as an over-
stabilization of alpha helical secondary structures and salt bridges.
In this dissertation we present two new GB models aimed at computing solvation properties
with a reasonable compromise between accuracy and speed. The first GB model, called
NSR6, is based on a numerically surface integration over the standard molecular surface.
When applied to a set of small drug-like molecules, NSR6 produced an accuracy, with respect
to experiments, that is essentially at the same level as that of the expensive explicit solvent
treatment. Furthermore, we developed an analytic GB model, called AR6, based on an
approximation of the volume integral over the standard molecular volume. The accuracy of
the AR6 model is tested relative to the numerically exact NSR6. Overall AR6 produces a
good accuracy and is suitable for Molecular Dynamics simulations which is the main intended
application.<br>Ph. D.
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Shimizu, Karina. "Estudo do método de equalização da eletronegatividade no cálculo de energias livres de solvatação GBEEM-ELR." Universidade de São Paulo, 2005. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-14092006-174816/.
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O método de equalização da eletronegatividade (Electronegativity Equalization Method, EEM), fundamentado em teoria do funcional da densidade eletrônica, foi combinado à aproximação de Born generalizada para moléculas (Generalized Born, GB), e denominado GBEEM (Dias et al., 2002). Os momentos de dipolo permanente no vácuo e em meio condensado (constante dielétrica ~ 80), e distribuições de cargas atômicas, mostraram boa concordância com modelo SM5.4 baseado em cargas CM1 em nível PM3 (12 moléculas, correspondendo a 29 cargas atômicas). Este resultado é interessante devido à simplicidade inerente do GBEEM e seu baixo custo computacional. Uma nova parametrização das durezas e eletronegatividades foi feita com o objetivo de melhorar a distribuição de cargas atômicas em moléculas isoladas em relação ao modelo CM1. Um conjunto de 250 estruturas/cargas PM3/CM1 de moléculas neutras pertencentes a 13 funções orgânicas foi utilizado como alvo na parametrização, utilizando uma metodologia Algoritmo Genético/Simplex de pesquisa de mínimos (Menegon et al., 2002). Boa concordância entre os modelos foi obtida. A validação da parametrização e do EEM foi efetuada usando moléculas bifuncionais (tetrapeptídeo e trisacarídeo) mostrando também boa concordância e robustez. Entretanto, a análise do momento de dipolo permanente das 250 moléculas mostrou uma séria limitação do EEM, e portanto do GBEEM, apesar da boa concordância entre as cargas EEM e CM1. O EEM superestimou os momentos de dipolo. Tal fato pode decorrer de vários fatores, dentre os quais, o truncamento da expansão nas cargas atômicas e ausência de tratamento explícito de interação de troca (exchange). Foi sugerida uma aproximação que restringe a transferência de carga entre grupos na molécula que contornou a limitação do método na predição de momentos de dipolo no vácuo e meio condensado (Shimizu et al., 2004). Com base nos recentes resultados, foi desenvolvido um modelo de solvatação baseado no GBEEM e no modelo de Floris-Tomasi. A calibração foi feita com um conjunto de 62 moléculas neutras (13 grupos funcionais) tendo como alvo as energias livres de hidratação experimentais. Os resultados apresentaram um desvio médio absoluto de 0,71 kcal/mol em relação aos valores experimentais.<br>The electronegativity equalization method (EEM), founded on density functional theory (DFT), has been combined to the generalized Born approximation (GB) for molecules, and called GBEEM (Dias et al., 2002). The permanent dipole moment in vacuum and condensed phase (dieletric constant ~ 80), and atomic charges distributions, have shown good agreement with SM5.4 solvation model based on CM1 charges at PM3 level (12 molecules, corresponding to 29 atomic charges). This result is interesting due the simplicity of GBEEM and its low computational cost. A new parameterization of the hardness and electronegativities was done with the aim to improve the atomic charges distribution on isolated molecules in comparison to CM1 model. The training set with 250 PM3/CM1 structures/charges of neutral molecules in 13 different organic functions was employed as target in the parameterization. A new optimization approach composed of Genetic and Simplex algorithms was used to fit parameters (Menegon et al., 2002). Good agreement between the models was found. The validation of parameterization and EEM was done using bifunctional molecules (tri-glucose and tetra-peptide) showing good agreement and robustness. However, analysis of permanent dipole moments of 250 molecules shown a serious caveat of EEM and GBEEM, beside the good agreement between EEM and CM1 charges. EEM has overestimated the dipole moments. Such result may be due to the truncated expansion in atomic charges and lacking of explicit treatment of exchange interaction. A new approximation was proposed constraining the charge transfer between groups within the molecule. This approximation corrected the caveat of EEM in the prediction of dipole moments in vacuum and condensed phase (Shimizu et al., 2004). Based on these results, a new solvation model was developed founded in GBEEM and Floris-Tomasi model. The parameterization was done with a training set of 62 neutral molecules (13 functional groups) and experimental hydration free energies as target. This new solvation model has produced a mean absolute deviation, MAD, of 0.71 kcal/mol comparing to experimental data.
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Carlsson, Jens. "Challenges in Computational Biochemistry: Solvation and Ligand Binding." Doctoral thesis, Uppsala University, Department of Cell and Molecular Biology, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8738.
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<p>Accurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding.</p><p>The thermodynamic integration technique is used to calculate p<i>K</i><sub>a</sub> values for three aspartic acid residues in two different proteins. MD simulations are carried out in explicit and Generalized-Born continuum solvent. The calculated p<i>K</i><sub>a</sub> values are in qualitative agreement with experiment in both cases. A combination of MD simulations and a continuum electrostatics method is applied to examine p<i>K</i><sub>a</sub> shifts in wild-type and mutant epoxide hydrolase. The calculated p<i>K</i><sub>a</sub> values support a model that can explain some of the pH dependent properties of this enzyme.</p><p> Development of the linear interaction energy (LIE) method for calculating solvation and binding free energies is presented. A new model for estimating the electrostatic term in the LIE method is derived and is shown to reproduce experimental free energies of hydration. An LIE method based on a continuum solvent representation is also developed and it is shown to reproduce binding free energies for inhibitors of a malaria enzyme. The possibility of using a combination of docking, MD and the LIE method to predict binding affinities for large datasets of ligands is also investigated. Good agreement with experiment is found for a set of non-nucleoside inhibitors of HIV-1 reverse transcriptase.</p><p>Approaches for decomposing solvation and binding free energies into enthalpic and entropic components are also examined. Methods for calculating the translational and rotational binding entropies for a ligand are presented. The possibility to calculate ion hydration free energies and entropies for alkali metal ions by using rigorous free energy techniques is also investigated and the results agree well with experimental data.</p>
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Lindström, Anton. "A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them." Doctoral thesis, Umeå universitet, Kemi, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-1924.
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En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. Denna design av läkemedelsmolekyler drar stor nytta av att målproteinet är känt och då framförallt dess tredimensionella (3D) struktur. Är 3D-strukturen känd kan man utföra så kallad struktur- och datorbaserad molekyldesign, 3D-geometrin (f.f.a. för inbindningsplatsen) blir en vägledning för designen av en ny molekyl. Många faktorer avgör interaktionen mellan en molekyl och bindningsplatsen, till exempel fysikalisk-kemiska egenskaper hos molekylen och bindningsplatsen, flexibiliteten i molekylen och målproteinet, och det omgivande lösningsmedlet. För att strukturbaserad molekyldesign ska fungera väl måste två viktiga steg utföras: i) 3D anpassning av molekyler till bindningsplatsen i ett målprotein (s.k. dockning) och ii) prediktion av molekylers affinitet för bindningsplatsen. Huvudsyftena med arbetet i denna avhandling var som följer: i) skapa modeler för att prediktera affiniteten mellan en molekyl och bindningsplatsen i ett målprotein; ii) förfina molekyl-protein-geometrin som skapas vid 3D-anpassning mellan en molekyl och bindningsplatsen i ett målprotein (s.k. dockning); iii) karaktärisera proteiner och framför allt deras sekundärstruktur; iv) bedöma effekten av olika matematiska beskrivningar av lösningsmedlet för förfining av 3D molekyl-protein-geometrin skapad vid dockning och prediktion av molekylers affinitet för proteiners bindningsfickor. Ett övergripande syfte var att använda kemometriska metoder för modellering och dataanalys på de ovan nämnda punkterna. För att sammanfatta så presenterar denna avhandling metoder och resultat som är användbara för strukturbaserad molekyldesign. De rapporterade resultaten visar att det är möjligt att skapa kemometriska modeler för prediktion av molekylers affinitet för bindningsplatsen i ett protein och att dessa presterade lika bra som andra vanliga metoder. Dessutom kunde kemometriska modeller skapas för att beskriva effekten av hur inställningarna för olika parametrar i dockningsprogram påverkade den 3D molekyl-protein-geometrin som dockingsprogram skapade. Vidare kunde kemometriska modeller andvändas för att öka förståelsen för deskriptorer som beskrev sekundärstrukturen i proteiner. Förfining av molekyl-protein-geometrin skapad genom dockning gav liknande och ickesignifikanta resultat oberoende av vilken matematisk modell för lösningsmedlet som användes, förutom för ett fåtal (sex av 30) fall. Däremot visade det sig att användandet av en förfinad geometri var värdefullt för prediktion av molekylers affinitet för bindningsplatsen i ett protein. Förbättringen av prediktion av affintitet var markant då en Poisson-Boltzmann beskrivning av lösningsmedlet användes; jämfört med prediktionerna gjorda med ett dockningsprogram förbättrades korrelationen mellan beräknad affintiet och uppmätt affinitet med 0,7 (R2).<br>A disease is often associated with a cascade reaction pathway involving proteins, co-factors and substrates. Hence to treat the disease, elements of this pathway are often targeted using a therapeutic agent, a drug. Designing new drug molecules for use as therapeutic agents involves the application of methods collectively known as computer-aided molecular design, CAMD. When the three dimensional (3D) geometry of a macromolecular target (usually a protein) is known, structure-based CAMD is undertaken and structural information of the target guides the design of new molecules and their interactions with the binding sites in targeted proteins. Many factors influence the interactions between the designed molecules and the binding sites of the target proteins, such as the physico-chemical properties of the molecule and the binding site, the flexibility of the protein and the ligand, and the surrounding solvent. In order for structure-based CAMD to be successful, two important aspects must be considered that take the abovementioned factors into account. These are; i) 3D fitting of molecules to the binding site of the target protein (like fitting pieces of a jigsaw puzzle), and ii) predicting the affinity of molecules to the protein binding site. The main objectives of the work underlying this thesis were: to create models for predicting the affinity between a molecule and a protein binding site; to refine the geometry of the molecule-protein complex derived by or in 3D fitting (also known as docking); to characterize the proteins and their secondary structure; and to evaluate the effects of different generalized-Born (GB) and Poisson-Boltzmann (PB) implicit solvent models on the refinement of the molecule-protein complex geometry created in the docking and the prediction of the molecule-to-protein binding site affinity. A further objective was to apply chemometric methodologies for modeling and data analysis to all of the above. To summarize, this thesis presents methodologies and results applicable to structure-based CAMD. Results show that predictive chemometric models for molecule-to-protein binding site affinity could be created that yield comparable results to similar, commonly used methods. In addition, chemometric models could be created to model the effects of software settings on the molecule-protein complex geometry using software for molecule-to-binding site docking. Furthermore, the use of chemometric models provided a more profound understanding of protein secondary structure descriptors. Refining the geometry of molecule-protein complexes created through molecule-to-binding site docking gave similar results for all investigated implicit solvent models, but the geometry was significantly improved in only a few examined cases (six of 30). However, using the geometry-refined molecule-protein complexes was highly valuable for the prediction of molecule-to-binding site affinity. Indeed, using the PB solvent model it yielded improvements of 0.7 in correlation coefficients (R2) for binding affinity parameters of a set of Factor Xa protein drug molecules, relative to those obtained using the fitting software.
Books on the topic "Generalized-Born"
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McPherson, Gary, and Susan Hallam. Musical potential. Edited by Susan Hallam, Ian Cross, and Michael Thaut. Oxford University Press, 2012. http://dx.doi.org/10.1093/oxfordhb/9780199298457.013.0024.
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An ongoing controversy persists regarding the extent of individual variability in musical potential and the extent to which observable differences in acquiring musical skills result from social contexts that facilitate learning, genetic factors, or interactions between the two. This article outlines key elements of these debates and considers how ‘musical potential’ has been assessed. It argues that what children are born withenablesrather thanconstrainswhat they will eventually be able to achieve. While a range of generalized abilities may come into play when learning music, a host of environmental and personal catalysts work in combination with teaching and learning processes to develop particular types of talent. These talents form the basis of the many professional, amateur, and informal forms of meaningful engagement that individuals can have with music.
Book chapters on the topic "Generalized-Born"
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Fogolari, Federico, Alessandra Corazza, and Gennaro Esposito. "The Accuracy of Generalized Born Forces." In Computational Electrostatics for Biological Applications. Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-12211-3_7.
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Felts, Anthony K., Anders Wallqvist, Emilio Gallicchio, Donna Bassolino, Stanley R. Krystek, and Ronald M. Levy. "Fold Recognition using the OPLS All-Atom Potential and the Surface Generalized Born Solvent Model." In Lecture Notes in Computational Science and Engineering. Springer Berlin Heidelberg, 2002. http://dx.doi.org/10.1007/978-3-642-56080-4_18.
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Wallqvist, Anders, Emilio Gallicchio, Anthony K. Felts, and Ronald M. Levy. "Detecting Native Protein Folds among Large Decoy Sets with the OPLS All-Atom Potential and the Surface Generalized Born Solvent Model." In Computational Methods for Protein Folding. John Wiley & Sons, Inc., 2002. http://dx.doi.org/10.1002/0471224421.ch8.
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Tapia, O., and Gustavo A. Arteca. "Generalized Electronic Diabatic Ansatz:A Post-Born–Oppenheimer Approach to Electronuclear Dynamics in External Fields." In Advances in Quantum Chemistry. Elsevier, 2004. http://dx.doi.org/10.1016/s0065-3276(04)47016-6.
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Kanoun, Mohammed Benali, and Souraya Goumri-Said. "Theoretical Assessment of the Mechanical, Electronic, and Vibrational Properties of the Paramagnetic Insulating Cerium Dioxide and Investigation of Intrinsic Defects." In Handbook of Research on Nanoscience, Nanotechnology, and Advanced Materials. IGI Global, 2014. http://dx.doi.org/10.4018/978-1-4666-5824-0.ch017.
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First-principles calculations are performed by taking into account the strong correlation effects on ceria. To obtain an accurate description including f electrons, the authors optimized the Coulomb U parameter for use in Local-Density Approximation (LDA) and Generalized Gradient Approximation (GGA) calculation. A good agreement with experimental data is obtained within the GGA+U (Wu-Cohen scheme). Elastic stiffness constants are found in correct agreement with the available experimental results. Born effective charge, dielectric permittivity, and the phonon-dispersion curves are computed using density functional perturbation theory. The origin of magnetism in undoped ceria with intrinsic defects is investigated. The authors show that both of Ce and O vacancies induce local moments and ferromagnetism without doping ceria by magnetic impurities in this chapter.
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Boothroyd, Andrew T. "Kinematical Theory of Scattering." In Principles of Neutron Scattering from Condensed Matter. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780198862314.003.0003.
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The chapter introduces the kinematical theory of scattering, which is based on the Born approximation. It is shown that the neutron scattering response function can be written as the time Fourier transform of a correlation function, or intermediate scattering function. Several general properties of the correlation function are derived, and the response function is shown to satisfy the Principle of Detailed Balance. The distinction between static and dynamic correlations is explained, and their correspondence to elastic and inelastic scattering is established. The meaning of the static approximation is explained, and the link between the dynamical part of the response function and the absorptive part of the generalized susceptibility via the Fluctuation-Dissipation theorem is established. Some general sum rules are proved, and a spectral-weight function is defined. Response functions are obtained for some simple models.
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Bello, Martiniano, and Miguel Ángel Vargas Mejía. "Structural Insight of the Anticancer Properties of Doxazosin on Overexpressing EGFR/HER2 Cell Lines." In Breast Cancer [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.96628.
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The selective α1-adrenergic receptor antagonist doxazosin is used for the treatment of hypertension. More recently, an experimental report demonstrated that this compound exhibits antiproliferative activity in breast cancer cell lines with similar inhibitory activity to gefitinib, a selective inhibitor of EGFR in the active state (EGFRAC). This experimental study provided evidence that doxazosin can be employed as an anticancer compound, however, the structural basis for its inhibitory properties is poorly understood at the atomic level. To gain insight about this molecule, molecular dynamics (MD) simulation with the molecular mechanics generalized Born surface area (MMGBSA) approach was employed to explore the structural and energetic features that guide the inhibitory properties of doxazosin and gefitinib in overexpressing EGFR/HER2 cell lines. Our result suggest that doxazosin exerts its inhibitory properties in breast cancer cell lines by targeting EGFR/HER2 but mainly HER2 in the inactive state (HER2IN), whereas gefitinib by targeting mainly EGFRAC, in line with previous literature. Decomposition of the binding affinity into individual contributions of HER2IN-doxazosin and EGFRAC-gefitinib systems detected hot spot residues but also showed polar interactions of Met801/Met793 with the quinazoline ring of both compounds. Principal component (PC) analysis revealed that the molecular recognition of the HER2IN-doxazosin system was linked to conformational changes but EGFRAC-gefitinib was not.
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Lutz, Wolfgang, and KC Samir. "The Rise of Global Human Capital and the End of World Population Growth." In World Population & Human Capital in the Twenty-First Century. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198813422.003.0014.
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This is the first of three chapters that present the population projections by age, sex, and level of educational attainment for all countries in the world with a time horizon of 2060, and extensions to 2100. Before discussing the Wittgenstein Centre for Demography and Global Human Capital (WIC) projections, however, it is worth stepping back to consider how social structures change over time. While understanding the evolution of social structures is important under the conventional demographic approach that breaks down populations by age and sex, a more in-depth understanding of the changes in human capital requires that the interplay between different levels of schooling over time (the flow variable), and the changing educational attainment composition of the adult population (the stock variable) be taken into account. Societies can be stratified along several dimensions. In conventional social science the divisions studied refer to social class, race, or ethnicity. Demographers routinely break down populations by age and sex. Another important demographic dimension is that of birth cohorts or generations, that is, persons born and socialized during the same historical period. Particularly during periods of rapid social change, young cohorts tend to differ from older ones in important respects, and the demographic process of generational replacement is a powerful driver of socio-economic change. This process is analytically described by the theory of ‘Demographic Metabolism’, recently introduced as a generalized predictive demographic theory of socio-economic change by the first author (Lutz, 2013), building on earlier work by Mannheim (1952) and Ryder (1965). Ryder, who introduced the notion of Demographic Metabolism in a qualitative way, saw it as the main force of social change. While this theory applies to many stable human characteristics that are acquired at young age and remain invariant over a lifetime, it is particularly appropriate for studying and modelling the dynamics of the change in the distributions of highest educational attainment by age and sex over time. This perspective on human capital formation is the main focus of this book. This first of the three results chapters will highlight the results with respect to future population numbers by level of education in different parts of the world.
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Bogataj, David, and Damjana Drobne. "Control of Perishable Goods in Cold Logistic Chains by Bionanosensors." In Materials Science and Engineering. IGI Global, 2017. http://dx.doi.org/10.4018/978-1-5225-1798-6.ch019.
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Nanotechnology can contribute to food security in supply chains of agri production-consumption systems. The unique properties of nanoparticles have stimulated the increasing interest in their application as biosensing. Biosensing devices are designed for the biological recognition of events and signal transduction. Many types of nanoparticles can be used as biosensors, but gold nanoparticles have sparked most interest. In the work presented here, we will address the problem of fruit and vegetable decay and rotting during transportation and storage, which could be easily generalized also onto post-harvest loss prevention in general. During the process of rotting, different compounds, including different gasses, are released into the environment. The application of sensitive bionanosensors in the storage/transport containers can detect any changes due to fruit and vegetable decay and transduce the signal. The goal of this is to reduce the logistics cost for this items. Therefore, our approach requires a multidisciplinary and an interdisciplinary approach in science and technology. The cold supply chain is namely a science, a technology and a process which combines applied bio-nanotechnology, innovations in the industrial engineering of cooling processes including sensors for temperature and humidity measurements, transportation, and applied mathematics. It is a science, since it requires the understanding of chemical and biological processes linked to perishability and the systems theory which enables the developing of a theoretical framework for the control of systems with perturbed time-lags. Secondly, it is a technology developed in engineering which relies on the physical means to assure appropriate temperature conditions along the CSC and, thirdly, it is also a process, since a series of tasks must be performed to prepare, store, and transport the cargo as well as monitor the temperature and humidity of sensitive cargo and give proper feedback control, as it will be outlined in this chapter. Therefore, we shall discuss how to break the silos of separated knowledge to build an interdisciplinary and multidisciplinary science of post-harvest loss prevention. Considering the sensors as floating activity cells, modelled as floating nodes, in a graph of such a system, an extended Material Requirement Planning (MRP) theory will be described which will make it possible to determine the optimal feedback control in post-harvest loss prevention, based on bionanosensors. Therefore, we present also a model how to use nanotechnology from the packaging facility to the final retail. Any changes in time, distance, humidity or temperature in the chain could cause the Net Present Value (NPV) of the activities and their added value in the supply chain to be perturbed, as presented in the subchapter. In this chapter we give the answers to the questions, how to measure the effects of some perturbations in a supply chain on the stability of perishable agricultural goods in such systems and how nanotechnology can contribute with the appropriate packaging and control which preserves the required level of quality and quantity of the product at the final delivery. The presented model will not include multicriteria optimization but will stay at the NPV approach. But the annuity stream achieved by improved sensing and feedback control could be easily combined with environmental and medical/health criteria. An interdisciplinary perspective of industrial engineering and management demonstrates how the development of creative ideas born in separate research fields can be liaised into an innovative design of smart control devices and their installation in trucks and warehouses. These innovative technologies could contribute to an increase in the NPV of activities in the supply chains of perishable goods in general.
Conference papers on the topic "Generalized-Born"
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H. Chapman, C., and R. T. Coates. "Generalized born scattering and Quasi-Shear ray coupling in anisotropic media." In 53rd EAEG Meeting. European Association of Geoscientists & Engineers, 1991. http://dx.doi.org/10.3997/2214-4609.201410879.
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Gao, Guozhong, and Carlos Torres‐Verdín. "A high‐order generalized extended Born approximation to simulate electromagnetic geophysical measurements in inhomogeneous and anisotropic media." In SEG Technical Program Expanded Abstracts 2004. Society of Exploration Geophysicists, 2004. http://dx.doi.org/10.1190/1.1845274.
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LYAKHOVSKY, V. D. "TWIST DEFORMATIONS FOR GENERALIZED HEISENBERG ALGEBRAS." In Proceedings of XIV Max Born Symposium. WORLD SCIENTIFIC, 2000. http://dx.doi.org/10.1142/9789812793263_0007.
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Dominique, S., and J. Y. Tre´panier. "Optimization of a Gas Turbine Engine Rotor Disc Using Case-Based Reasoning and the GATE Genetic Algorithm." In ASME Turbo Expo 2010: Power for Land, Sea, and Air. ASMEDC, 2010. http://dx.doi.org/10.1115/gt2010-23011.
Full textAbstract:
The implementation of an automated decision support system in the field of structural design and optimization can give a significant advantage to any industry working on mechanical design. Such a system can reduce the project cycle time or allow more time to produce a better design by providing solution ideas to a designer or by upgrading existing design solutions while the designer is not at work. This paper presents an approach to automating the process of designing a gas turbine engine rotor disc using case-based reasoning (CBR), combined with a new genetic algorithm, the Genetic Algorithm with Territorial core Evolution (GATE). GATE was specifically created to solve problems in the mechanical structural design field, and is essentially a real number genetic algorithm that prevents new individuals from being born too close to previously evaluated solutions. The restricted area becomes smaller or larger during optimization to allow global or local searches when necessary. The CBR process uses a databank filled with every known solution to similar design problems. The closest solutions to the current problem in terms of specifications are selected, along with an estimated solution from an artificial neural network. Each solution selected by the CBR is then used to initialize the population of a GATE island. Our results show that CBR may significantly upgrade the performance of an optimization algorithm when sufficient preliminary information is known about the design problem. It provides an average solution 5.0% lighter than the average solution found using random initialization. The results are compared to other results obtained for the same problems by four optimization algorithms from the I-SIGHT 3.5 software: the sequential quadratic programming algorithm (SQP), the insular genetic algorithm (GA), the Hookes & Jeeves generalized pattern search (HJ) and POINTER. Results show that GATE can be a very good candidate for automating and accelerating the structural design of a gas turbine engine rotor disc, providing an average disc 18.9% lighter than SQP, 11.2% lighter than HJ, 23.9% lighter than GA and 4.3% lighter than POINTER, even when starting with the same solution set.