We tested hypotheses on how animals should respond to heterospecifics encountered in the environment. Hypotheses were formulated from models parameterized to emphasize four factors that are expected to influence species discrimination: mating and territorial interactions; sex differences in resource value; environments in which heterospecifics were common or rare; and the ...

We find closed-form expressions for the D-optimum designs for three- and four-parameter nonlinear models arising in kinetic models for enzyme inhibition. We calculate the efficiency of designs over a range of parameter values and make recommendations for design when the parameter values are not well known. In a three-parameter experimental ...

ABSTRACT: Accelerometer-based activity monitors have been used to provide objective measures of physical activity and energy expenditure (EE) in free-living individuals. However, output from these devices has not been compared among normal, overweight, and obese individuals. : The purpose of this study was to examine the effects of body mass ...

Acute lung injury (ALI) is well defined in humans, but there is no agreement as to the main features of acute lung injury in animal models. A Committee was organized to determine the main features that characterize ALI in animal models and to identify the most relevant methods to assess ...

Flight into adverse weather continues to be a significant hazard for General Aviation (GA) pilots. Weather-related crashes have a significantly higher fatality rate than other GA crashes. Previous research has identified lack of situational awareness, risk perception, and risk tolerance as possible explanations for why pilots would continue into adverse ...

We propose a new criterion for discriminative dimension reduction, max-min distance analysis (MMDA). Given a data set with C classes, represented by homoscedastic Gaussians, MMDA maximizes the minimum pairwise distance of these C classes in the selected low-dimensional subspace. Thus, unlike Fisher's linear discriminant analysis (FLDA) and other popular discriminative ...

This paper presents and discusses the building of discriminant models from attenuated total reflectance (ATR)-FTIR and Raman spectra that were constructed to detect the presence of acetaminophen in over-the-counter pharmaceutical formulations. The datasets, containing 11 spectra of pure substances and 21 spectra of various formulations, were processed by partial least ...

We report a study of the invariant mass distribution of jet pairs produced in association with a W boson using data collected with the CDF detector which correspond to an integrated luminosity of 4.3  fb^{-1}. The observed distribution has an excess in the 120-160  GeV/c^{2} mass range which is not described by ...

A systematic study of ΔG(aq)/pK(a) for monoprotic, diprotic, and triprotic acids has been carried out based on DFT/aug-cc-pVTZ combined with CPCM and SMD solvation modeling. All DFT/cavity set combinations considered showed similar accuracy for ΔG(aq)(1)/pK(a1) (70% within ±2.5 kcal mol(-1) of experiment) while only the M05-2X/Pauling cavity combination gave reasonable ...

The present work attempts to predict the mass spectra of structures containing many clusters of doubly charged ions as well as singly charged ions. The method is applied to dodecacarbonylo-triangulo-triosmium, Os(3)(CO)(12), a particularly difficult example for modeling. The starting spectrum (25 points) can be reconstructed satisfactorily with 2% precision into ...

Non-inferiority trials, which aim to demonstrate that a test product is not worse than a competitor by more than a pre-specified small amount, are of great importance to the pharmaceutical community. As a result, methodology for designing and analyzing such trials is required, and developing new methods for such analysis ...

We have identified an error in the published integral form of the modified Michaelis-Menten equation that accounts for endogenous substrate production. The correct solution is presented and the error in both the substrate concentration, S, and the kinetic parameters V(m) , K(m) and R resulting from the incorrect solution was ...

Biological systems contain complex metabolic pathways with many nonlinearities and synergies that make them difficult to predict from first principles. Protein synthesis is a canonical example of such a pathway. Here we show how cell-free protein synthesis may be improved through a series of iterated high-throughput experiments guided by a ...

This paper describes the construction of a QSAR model to relate the structures of various derivatives of neocryptolepine to their anti-malarial activities. QSAR classification models were build using Linear Discriminant Analysis (LDA), Quadratic Discriminant Analysis (QDA), Classification and Regression Trees (CART), Partial Least Squares - Discriminant Analysis (PLS-DA), Orthogonal Projections ...

We explain that part of the reduction in the parameter uncertainties in the computations of Apgar et al. (Mol. Biosyst. 2010, 6, 1890-900) is due to a greatly increased number of effective data points.

Using the thermodynamic idea of complementary systems, and based on fundamental concepts of the theory of volume filling of micropores, we derived a new universal model describing adsorption from solutions with limited and unlimited miscibility of components. The model takes into account the differences in collision diameters of adsorbed molecules ...

We present theoretical and experimental studies of the streaming current induced by a pressure-driven flow in long, straight, electrolyte-filled nanochannels. The theoretical work builds on our recent one-dimensional model of electro-osmotic and capillary flow, which self-consistently treats both the ion concentration profiles, via the nonlinear Poisson-Boltzmann equation, and the chemical ...

Gelatinised wheat starch, freeze dried and equilibrated at different RH, was aged at different temperatures and for different times. The Tool-Narayanaswamy-Moynihan (TNM) model was used to describe the ageing for all samples under all conditions. Three TNM parameters: x, Δh(∗) and A were determined experimentally using, respectively, the peak shift ...

This paper presents an experimental and numerical study of an activated sludge channel pilot plant. Concentration profiles of oxygen, COD, NO(3) and NH(4) have been measured for several operating conditions. These profiles have been compared to the simulated ones with three different modelling approaches, namely a systemic approach, CFD and ...

The optimisation of landfill operation is a key challenge for the upcoming years. A promising solution to improve municipal solid waste (MSW) management is the bioreactor technology. A meso-scale (around 1m(3)) experimental set-up was performed to study the effect of moisture control in low density conditions with different leachate injection ...

This paper describes the BiomedTK software framework, created to perform massive explorations of machine learning classifiers configurations for biomedical data analysis over distributed Grid computing resources. BiomedTK integrates ROC analysis throughout the complete classifier construction process and enables explorations of large parameter sweeps for training third party classifiers such as ...

A new set of 142 experimentally determined complexation constants between sulfobutylether-β-cyclodextrin and diverse organic guest molecules, and 78 observations reported in literature, were used for the development of the QSPR models by the two machine learning regression methods - Cubist and Random Forest. Similar models were built for β-cyclodextrin using ...

We develop a model, based on pairwise additive He-Mg and He-O interactions, for the potential energy of He adsorbates above a rigid MgO(100) surface. The attractive long-range He-Mg and He-O interactions are assumed to have the form C(6)/r(6), with the C(6) coefficients determined from atomic data within the context of ...

  There are several studies suggesting models for firing distance estimation due to pellet dispersion, but few of them consider the degree of choke of a shotgun. The purpose of this research is to suggest some models for estimation of the firing distance for choked and cylinder bore shotguns. Twelve ...

During the last couple of years, the European Patent Office (EPO) has gradually implemented the so-called 'Raising the Bar' initiative, which is aimed at improving the quality of European patents and, in combination with speeding up the procedure for grant, reducing uncertainty for third parties. As a part of this ...

Implicit measures have contributed to important insights in almost every area of psychology. However, various issues and challenges remain concerning their use, one of which is their considerable variation in reliability, with many implicit measures having questionable reliability. The goal of the present investigation was to examine an overlooked consequence ...

This study validated two different high-resolution peripheral quantitative computer tomography (HR-pQCT)-based finite element (FE) approaches, enhanced homogenised continuum-level (hFE) and micro-finite element (μFE) models, by comparing them with compression test results of vertebral body sections. Thirty-five vertebral body sections were prepared by removing endplates and posterior elements, scanned with HR-pQCT ...

Mathematical models are increasingly used in life sciences. However, contrary to other disciplines, biological models are typically over-parametrized and loosely constrained by scarce experimental data and prior knowledge. Recent efforts on analysis of complex models have focused on isolated aspects without considering an integrated approach-ranging from model building to derivation ...

While temperature is fundamental to the design and optimal operation of shallow algal ponds, there is currently no temperature model universally applicable to these systems. This paper presents a model valid for any opaque water body of uniform temperature profile. This new universal model was tested against 1 year of ...

In a previous work (Andreu and Vega, J. Phys. Chem.B2008, 111, 16028), we presented a simple model for the imidazolium-based ionic liquids (ILs) with the bis(trifluorosulfonyl)imide anion [Tf(2)N](-) in the context of the soft-SAFT equation of state. The model was successfully used to predict the solubility of several gases in ...

Zero-field splitting (ZFS) parameters D and E are calculated using the point-charge model (PCM) and superposition model (SPM) for Mn(2+) centre in l-asparagine monohydrate (LAM) single crystal. The calculated ZFS parameters obtained using these two models are compared with the experimental values for interstitial site of Mn(2+). The SPM and ...

The determination of rock friction at seismic slip rates (about 1 m s(-1)) is of paramount importance in earthquake mechanics, as fault friction controls the stress drop, the mechanical work and the frictional heat generated during slip. Given the difficulty in determining friction by seismological methods, elucidating constraints are derived from experimental ...

It is well established that neural activity is stochastically modulated over time. Therefore, direct comparisons across experimental conditions and determination of change points or maximum firing rates are not straightforward. This study sought to compare temporal firing probability curves that may vary across groups defined by different experimental conditions. Odds-ratio ...

There is a growing use of bioinformatics based methods in the field of Glycobiology. These have been used largely to curate glycan structures, organize array-based experimental data and display existing knowledge of glycosylation-related pathways in silico. Although the cataloging of vast amounts of data is beneficial, it is often a ...

Nitrogen compounds are transformed by a complicated network of competing geochemical processes or microbial pathways, each performed by a different ecological guild of microorganisms. Complete experimental unravelling of this network requires a prohibitive experimental effort. Here we present a simple model that predicts relative rates of hypothetical nitrogen pathways, based ...

The production of prebiotic galactooligosaccharides (GOS) from lactose has been widely studied whereas the synthesis of new prebiotic oligosaccharides with improved properties as those derived from lactulose is receiving an increasing interest. Understanding the mechanism of enzymatic oligosaccharides synthesis from lactulose would help to improve the quality of the products ...

Biphasic properties of articular cartilage allow it to be an excellent bearing material and have been studied through several simplified experiments as well as finite element modelling. However, three-dimensional biphasic finite element (FE) models of the whole joint are rare. The current study was carried out to experimentally validate FE ...

  Psoriasis xenograft transplantation models where human skin is transplanted onto immune-deficient mice are generally accepted in psoriasis research. Over the last decade, they have been widely employed to screen for new therapeutics with a potential anti-psoriatic effect. However, experimental designs differ in several parameters. Especially, the number of donors ...

Polycyclic aromatic hydrocarbons (PAHs) are important environmental pollutants due to their persistence and bioaccumulation potential both in organisms and in sediments. In this study, bioaccumulation and depuration experiments were performed employing local Mediterranean mussel species, Mytilus galloprovincialis, with two biomarkers: filtration rate and lysosomal stability (neutral red retention) assay. Benzo(a)anthracene ...

Sensitivity analysis is a valuable task for assessing the effects of biological variability on cellular behavior. Available techniques require knowledge of nominal parameter values, which cannot be determined accurately due to experimental uncertainty typical to problems of systems biology. As a consequence, the practical use of existing sensitivity analysis techniques ...

Kinetic equations describing temporal evolution of the size distribution of crystalline nuclei of folded chain polyethylene on active centers are solved numerically. Basic characteristics of nucleation processes (the total number of supercritical nuclei and the size distribution of nuclei) are determined and compared with the experimental data. It is shown ...

BACKGROUND: Quantitative modeling of the self-assembly of DNA tiles leading either to defined end-products or distribution of biopolymers is of practical importance for biotechnology and synthetic biology. METHODS: The combinatorial process describing tile assembly was implemented into a generic algorithm allowing quantitative description of the population of significant species accumulating ...

Several experimental methods have been developed to assess the bioavailability of individual organic compounds. So far none of them has however been applied to complex mixtures, such as oil (petroleum hydrocarbons), which is an ubiquitous pollutant. In the present study, we tested the potential of five of these experimental methods ...

The statistical nature of the protein folding process requires the use of equally detailed yet simple models that lend themselves to characterize experiments. One such model is the Wako-Saitô-Muñoz-Eaton model, that we extend here to include solvation effects (WSME-S), introduced via empirical terms. We employ the novel version to analyze ...

A thorough ab initio investigation is conducted on all possible hydrogen migration pathways for the 1-ethyl, 1-propyl, 1-butyl, 1-pentyl, 1-hexyl, 1-heptyl, and 1-octyl radicals in order to determine underlying trends in reaction enthalpies, activation energies, Arrhenius A-factors, tunneling, and rate coefficients. The G4, G2, and CBS-Q composite methods are used ...

The accurate estimation of S-O bond dissociation enthalpies (BDE) of sulfoxides by computational chemistry methods has been a significant challenge. One of the primary causes for this challenge is the well-established requirement of including high-exponent d functions in the sulfur basis set for accurate energies. Unfortunately, even when high-exponent d ...

There is rapidly growing evidence that folding of the chromatin fibre inside the interphase nucleus has an important role in the regulation of gene expression. In particular, the formation of loops mediated by the interaction between specific regulatory elements, for instance enhancers and promoters, is crucial in gene control. Biochemical ...

Combining evolutionary models with behavioral experiments can generate great insights into the evolution of human behavior. The emergence of online labor markets such as Amazon Mechanical Turk (AMT) allows theorists to conduct behavioral experiments very quickly and cheaply. The process occurs entirely over the computer, and the experience is quite ...

In the field of proteomics, several approaches have been developed for separating proteins and analyzing their differential relative abundance. One of the oldest, yet still widely used, is 2-DE. Despite the continuous advance of new methods, which are less demanding from a technical standpoint, 2-DE is still compelling and has ...

Orchestrated structure evolution (OSE) is a scalable manufacturing method that combines the advantages of top-down (tool-directed) and bottom-up (self-propagating) approaches. The method consists of a seed patterning step that defines where material nucleates, followed by a growth step that merges seeded islands into the final patterned thin film. We develop ...