			Home About us Contact

Fundamental Interest (fundamental + interest)

Distribution by Scientific Domains

Chemistry	31%
Medical Sciences	18%
Polymers and Materials Science	12%

Selected Abstracts

Individual-based Computational Modeling of Smallpox Epidemic Control Strategies

ACADEMIC EMERGENCY MEDICINE, Issue 11 2006
Donald S. Burke MD
In response to concerns about possible bioterrorism, the authors developed an individual-based (or "agent-based") computational model of smallpox epidemic transmission and control. The model explicitly represents an "artificial society" of individual human beings, each implemented as a distinct object, or data structure in a computer program. These agents interact locally with one another in code-represented social units such as homes, workplaces, schools, and hospitals. Over many iterations, these microinteractions generate large-scale macroscopic phenomena of fundamental interest such as the course of an epidemic in space and time. Model variables (incubation periods, clinical disease expression, contagiousness, and physical mobility) were assigned following realistic values agreed on by an advisory group of experts on smallpox. Eight response scenarios were evaluated at two epidemic scales, one being an introduction of ten smallpox cases into a 6,000-person town and the other an introduction of 500 smallpox cases into a 50,000-person town. The modeling exercise showed that contact tracing and vaccination of household, workplace, and school contacts, along with prompt reactive vaccination of hospital workers and isolation of diagnosed cases, could contain smallpox at both epidemic scales examined. [source]

Some Parameters of Correlated Current and Radiated Field Pulses from Lightning to the Gaisberg Tower

IEEJ TRANSACTIONS ON ELECTRICAL AND ELECTRONIC ENGINEERING, Issue 1 2010
Hannes Pichler Non-member
Abstract Simultaneous measurements of lightning current and associated radiated electromagnetic field are of fundamental interest for various applications in lightning research. These data can be used for the evaluation of return stroke (RS) models or to investigate the so-called tower effect when lightning hits an elevated object. In this paper, we show the results of simultaneous measurements of current pulses from lightning strikes on the instrumented Gaisberg tower (Austria) and the correlated vertical E-field components at a distance of 78.8 and 108.7 km, respectively. We have analyzed some main lightning current parameters (peak current Ip, 30,90% rise time TI_30-90, and full width at half maximum TI_FWHM and the time-correlated field waveform parameters (Ep, 30,90% rise time TE_30-90, TE_FWHM, and the peak-to-zero time TE_PTZ. With a geometric mean of TI_FWHM = 19 ,s and Ip = 9.6 kA (N = 73) of the RS current pulses used in this study, those strokes are very similar to the strokes in triggered lightning in Florida and Alabama1. With a TE_PTZ of about 10 µs, the zero-crossing time of the radiated E-fields from the tower strokes are significantly shorter than the typical values of 30 , 40 µs (e.g.2). Correlation between the current and field parameters TI_FWHM versus TE_FWHM and TE_PTZ, respectively, is low (R2 = 0.29 and 0.14). We assume that the relatively short lightning channel in the case of the RSs in object-triggered upward flashes is the main reason for the observed short zero-crossing time. Copyright © 2010 Institute of Electrical Engineers of Japan. Published by John Wiley & Sons, Inc. [source]

Protein folding in the post-genomic era

JOURNAL OF CELLULAR AND MOLECULAR MEDICINE, Issue 3 2002
Jeannine M. Yon
Abstract Protein folding is a topic of fundamental interest since it concerns the mechanisms by which the genetic message is translated into the three-dimensional and functional structure of proteins. In these post-genomic times, the knowledge of the fundamental principles are required in the exploitation of the information contained in the increasing number of sequenced genomes. Protein folding also has practical applications in the understanding of different pathologies and the development of novel therapeutics to prevent diseases associated with protein misfolding and aggregation. Significant advances have been made ranging from the Anfinsen postulate to the "new view" which describes the folding process in terms of an energy landscape. These new insights arise from both theoretical and experimental studies. The problem of folding in the cellular environment is briefly discussed. The modern view of misfolding and aggregation processes that are involved in several pathologies such as prion and Alzheimer diseases. Several approaches of structure prediction, which is a very active field of research, are described. [source]

Conformational analysis of arginine in gas phase,A strategy for scanning the potential energy surface effectively

JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 3 2008
Sebastian Schlund
Abstract The determination of all possible low-lying energy conformers of flexible molecules is of fundamental interest for various applications. It necessitates a reliable conformational search that is able to detect all important minimum structures and calculates the energies on an adequate level of theory. This work presents a strategy to identify low-energy conformers using arginine as an example by means of a force-field based conformational search in combination with high-level geometry optimizations (RI-MP2/TZVPP+). The methods used for various stages in the conformational search strategy are shown and various pitfalls are discussed. We can show that electronic energies calculated on a DFT level of theory with standard exchange-correlation functionals strongly underestimate the intramolecular stabilization resulting from stacked orientations of the guanidine and carbonyl moiety of arginine due to the deficiency of DFT to describe dispersion effects. In this case by usage of electron correlation methods, low energy conformers comprising stacked arrangements that are counterintuitive become favorable. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008 [source]

High-throughput determination of the free fraction of drugs strongly bound to plasma proteins

JOURNAL OF PHARMACEUTICAL SCIENCES, Issue 4 2004
Joachim Schuhmacher
Abstract Quantification of protein binding of new chemical entities is an important early screening step during drug discovery and is of fundamental interest for the estimation of safety margins during drug development. In this publication, we describe the development of a new high-throughput assay for the determination of the free drug fraction in plasma (fu). The new technique is an enhancement of the previously published erythrocytes partition method. It is based on the distribution of drugs between plasma water, plasma proteins, and solid-supported lipid membranes (Transil®). The execution of protein binding studies by partitioning is dramatically simplified by substituting erythrocytes with commercially available Transil® beads, and makes the method particularly suitable for high-throughput studies. Eight Bayer compounds from different compound classes covering a wide range of lipophilicities (log P,=,1.9,5.6) and fu values (0.018,35%) were selected for validation of the assay. The results obtained by the new method and by either the erythrocytes partitioning technique or more conventional methods (ultrafiltration and equilibrium dialysis) are identical, confirming that the new method produces valid results even for drugs that are strongly bound to plasma proteins. Precision and accuracy of the data in the cases of very low and high fu values are comparable, indicating that the method is especially suited for highly lipophilic drugs that tend to adsorb to surfaces compared with other methods, like ultrafiltration or equilibrium dialysis, that may produce biased data. The method is also useful for the determination of binding parameters and the pH dependence of fu. In summary, this assay is well suited for high-throughput determination of protein binding during drug discovery and for extended protein binding studies during drug development. © 2004 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 93: 816,830, 2004 [source]

Monolayers of sulfur-containing molecules at metal surfaces as studied using SERS: 3, 3,-thiodipropionic acid and 3-mercaptopropionic acid adsorbed on silver and copper

JOURNAL OF RAMAN SPECTROSCOPY, Issue 6-7 2005
Andrzej Kudelski
Abstract The modification of metal surfaces with self-assembled thiol monolayers is the subject of intensive studies owing to both its fundamental interest in surface chemistry and its potential technological significance. In this work, the applicability of surface-enhanced Raman scattering (SERS) to determine the conformation and pKa values of ,-terminated thiol molecules was investigated. 3, 3,-Thiodipropionic acid (TDPA) and 3-mercaptopropionic acid (MPA) monolayers were spontaneously formed on silver and copper surfaces by adsorption from TDPA and MPA solutions, respectively. The structure of the monolayers formed was determined from SERS measurements. The SERS investigations showed that molecules forming TDPA monolayers prefer to adopt a gauche conformation of the,S,C,C chains, whereas in MPA monolayers formed from 1 mM MPA aqueous solution a significant part of the adsorbed molecules adopts a trans conformation. Formation on the metal surface of an MPA monolayer with high surface coverage of MPA makes dissociation of the carboxylic groups of MPA significantly more difficult. Analogous changes in the strength of similar adsorbed compounds have been reported by other groups. In contrast to those results, we found that the formation of monolayers from TDPA increases its acidic strength even at high surface coverage when monolayers are formed from relatively concentrated TDPA solutions. Probably the interaction of carboxylic groups with the metal surface is easier for TDPA than for MPA for geometric reasons. We consider that ionization of carboxylic groups increases the strength of this interaction. Copyright © 2005 John Wiley & Sons, Ltd. [source]

A New Analytical Model for Estimation of Scratch-Induced Damage in Brittle Solids

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 3 2007
Xiaoning Jing
Scratch tests are of fundamental interest both for understanding machining-induced damage and for evaluating the scratch resistance of brittle materials. An improved blister field model for the scratch process is proposed where the blister field strength is explicitly determined in terms of the material properties, loading conditions, and geometry of the scratch tool. Additionally, one new expanding cylindrical cavity model is implemented to estimate the plastic zone size surrounding the scratch groove. A quantitative evaluation of the damage zone size is conducted by combining the above two models. The predicted damage zone sizes are in good agreement with the results available elsewhere in literature. [source]

Application and New Developments in Polymer-Dispersed Liquid Crystal Simulation Studies

MACROMOLECULAR THEORY AND SIMULATIONS, Issue 7 2007
Young Jae Jeon
Abstract Polymer-dispersed liquid crystals (PDLCs) represent an important new class of materials with electro-optic applications such as flexible displays, large-area devices projection displays, electrically switchable windows, etc. On considering such applications of these materials, many studies have been performed on the experimental side. Similarly, research on the simulation side for the PDLCs is of the fundamental interest too. The present article contains a short review on the present and past simulation studies of PDLCs. Various molecular simulation approaches applied to PDLC systems by different groups are reviewed here. In addition some new findings of the bulk phases are also extensively described. [source]

Performance of algebraic multigrid methods for non-symmetric matrices arising in particle methods

NUMERICAL LINEAR ALGEBRA WITH APPLICATIONS, Issue 2-3 2010
B. Seibold
Abstract Large linear systems with sparse, non-symmetric matrices are known to arise in the modeling of Markov chains or in the discretization of convection,diffusion problems. Due to their potential of solving sparse linear systems with an effort that is linear in the number of unknowns, algebraic multigrid (AMG) methods are of fundamental interest for such systems. For symmetric positive definite matrices, fundamental theoretical convergence results are established, and efficient AMG solvers have been developed. In contrast, for non-symmetric matrices, theoretical convergence results have been provided only recently. A property that is sufficient for convergence is that the matrix be an M-matrix. In this paper, we present how the simulation of incompressible fluid flows with particle methods leads to large linear systems with sparse, non-symmetric matrices. In each time step, the Poisson equation is approximated by meshfree finite differences. While traditional least squares approaches do not guarantee an M-matrix structure, an approach based on linear optimization yields optimally sparse M-matrices. For both types of discretization approaches, we investigate the performance of a classical AMG method, as well as an algebraic multilevel iteration (AMLI) type method. While in the considered test problems, the M-matrix structure turns out not to be necessary for the convergence of AMG, problems can occur when it is violated. In addition, the matrices obtained by the linear optimization approach result in fast solution times due to their optimal sparsity. Copyright © 2010 John Wiley & Sons, Ltd. [source]

In vivo proteome dynamics during early bovine myogenesis

PROTEINS: STRUCTURE, FUNCTION AND BIOINFORMATICS, Issue 20 2008
Thibault Chaze
Abstract Myogenesis is a complex process of which the underlying mechanisms are conserved between species, including birds and mammals. Despite a good understanding of the stages of myogenesis, many of the mechanisms involved in the regulation of proliferation of the successive myoblast generations, the cellular transitions cell proliferation/alignment of myoblasts/fusion of myoblasts into myotubes/differentiation of myofibres and the control of total myofibre number still remain unknown. An in vivo proteomic analysis of the semitendinosus muscle from Charolais foetuses, at three specific stages of myogenesis (60, 110 and 180,days postconception), was conducted using 2-DE and MS. Expression profiles of more than 170 proteins were revealed and analysed using two way hierarchical clustering and statistical analysis. Our studies identify, for the first time, distinct proteins of varied biological functions and protein clusters with myogenic processes, such as the control of cell cycle activity and apoptosis, the establishment of cellular metabolism and muscle contractile properties and muscle cell reorganisation. These results are of fundamental interest to the field of myogenesis in general, and more specifically to the control of muscle development in meat producing animals. [source]

Anderson localization of matter waves

ANNALEN DER PHYSIK, Issue 12 2009
P. Bouyer
The transport of quantum particles in non ideal material media is strongly affected by scattering from impurities of the medium. Even for a weak disorder, semi-classical theories, such as those based on the Boltzmann equation for matter-waves scattering from the impurities, often fail to describe transport properties and full quantum approaches are necessary. The properties of the quantum systems are of fundamental interest as they show intriguing and non-intuitive phenomena that are not yet fully understood. Understanding quantum transport in amorphous solids is one of the main issues in this context, related to electric and thermal conductivities. [source]

Ultra-fast dynamics in solids: non-equilibrium behaviour of magnetism and atomic structure

ANNALEN DER PHYSIK, Issue 7-8 2009
K.H. Bennemann
Abstract Non-equilibrium physics is of fundamental interest, for example, for extensions of statistical mechanics and thermodynamics. In particular, it is important to understand how conservation laws like energy conservation and angular-momentum conservation in magnetic solids control the time scale of the dynamics. Laser irradiation may cause intense electronic excitations and thus a strong non-equilibrium state. Results are presented for the ultra-fast response of magnetism in ferromagnetic transition metals like Ni, Co, Fe, and Gd and furthermore of the atomic structure in semiconductors like Si, Ge, and InSb. Non-thermal melting is a most spectacular example of ultra-fast bond breaking. Time-resolved magnetooptical experiments yielding sub-picosecond spin dynamics are discussed. The spin dynamics is accompanied by THz light emission. The structural changes in semiconductors, bond changes sp3 , s2p2, and phase transitions occur within about 100 fs. The results also shed light on electron-transfer processes, on ionization, and on molecular dissociation dynamics, which may occur during fs and as times. We discuss the application of time-resolved analysis to tunnelling problems and the phase diagram of high-Tc superconductivity. [source]

Ultra-fast dynamics in solids: non-equilibrium behaviour of magnetism and atomic structure

Topologically Chiral Covalent Assemblies of Molecular Knots with Linear, Branched, and Cyclic Architectures

CHEMISTRY - A EUROPEAN JOURNAL, Issue 11 2004
Oleg Lukin Dr.
Abstract Selectively functionalized molecular knots (knotanes) of the amide-type have been used as building blocks in syntheses of higher covalent assemblies composed of up to four knotane units. Preparation of linear and branched tetraknotanes consisted of the consecutive selective removal of allyl groups followed by linking of the intermediate hydroxyknotanes with biphenyl-4,4,-disulfonyl chloride. Macrocyclic knotane oligomers involving two, three, and four knotane moieties were obtained by high-dilution cyclization of dihydroxyknotane and biphenyl-4,4,-disulfonyl chloride. Due to their relation with cyclophanes, the latter class of oligomeric knotanes was termed "knotanophanes". Chiral resolution analysis of new oligoknotanes has been attempted on chemically bonded Chiralpak AD stationary phases, however met severe difficulties due to their complex isomeric compositions, and in most cases a significant overlap of the isomer fractions was observed. In spite of the limits of presently available chiral stationary phases that allowed only partial resolution of the synthesized topologies, oligoknotanes have been shown to be of high fundamental interest due to their unprecedented chirality. The chirality descriptions of topologically chiral unsymmetrical dumbbell 4, and the linear tetraknotane 5 are analogous to the Fischer projections of erythrose/threose and hexaric acid, respectively, while the isomeric composition of the branched tetraknotane 8 is completely unique. Moreover, the linear and branched tetraknotanes are constitutional isomers. Chirality of knotanophanes represents, in turn, analogies to known cyclic forms of peptides or sugars with multiple stereogenic centers. [source]

Oralfacialdigital-like syndrome with respiratory tract symptoms from birth and ultrastructural centriole/basal body disarray

ACTA PAEDIATRICA, Issue 7 2007
Unne Stenram
Abstract A girl with polydactyly has had respiratory tract problems, including atelectasis, since birth. She has a high arched palate, a tongue hamartoma and dysmorphic face. Electron microscopy of nasal and bronchial brush biopsies repeatedly revealed centriole/basal body disarray and extreme sparseness of cilia. At the age of 2 years and 11 months, she displayed retardation of both motor and mental skills. Conclusion: The manifestations tally with a ciliopathy, partly with the Bardet--Biedl syndrome (BBS) but especially with the oralfacialdigital syndrome (OFDS); however, with the addition of persistent respiratory tract problems. As these two syndromes are considered to be due to mutations affecting the centriole/basal body apparatus, the ultrastructural demonstration of disarray of these structures, never before demonstrated in such a patient, is of fundamental interest. [source]

Moral Objectivity and Reasonable Agreement: Can Realism Be Reconciled with Kantian Constructivism?

RATIO JURIS, Issue 1 2004
Cristina Lafont
In this paper I analyze the tension between realism and antirealism at the basis of Kantian constructivism. This tension generates a conflictive account of the source of the validity of social norms. On the one hand, the claim to moral objectivity characteristic of Kantian moral theories makes the validity of norms depend on realist assumptions concerning the existence of shared fundamental interests among all rational human beings. I illustrate this claim through a comparison of the approaches of Rawls, Habermas and Scanlon. On the other hand, however, objections to moral realism motivate many Kantian constructivists to endorse the antirealist claim that reasonable agreement is the source of the validity of social norms. After analyzing the difficulties in the latter strategy, I try to show how a balance between the realist and antirealist elements of Kantian constructivism can be reached by drawing a sharper distinction between the justice and the legitimacy of social norms. [source]