Search results for " Simulation"
showing 10 items of 4034 documents
An approach to evaluation of sheet bending force under successive multiaxial stress condition
2009
A new bending under tension test is presented in this paper. This method tries to evaluate bending forces in sheet under successive multiaxial stress condition. This test is carried out in only one step with a pinned cylinder over a material that has been previously deformed to pure shear condition. Due to that, the bending process is made under higher back tension forces than the ones involved in the common methods previously studied in the literature. This entails high pressure values in the sheet-bending tool contact that affects the corresponding friction process. Material is strongly strengthened as a consequence of the deformation practiced in it, and as a result of that, bending forc…
Solvent-induced free energy landscape and solute-solvent dynamic coupling in a multielement solute
1999
AbstractMolecular dynamics simulations using a simple multielement model solute with internal degrees of freedom and accounting for solvent-induced interactions to all orders in explicit water are reported. The potential energy landscape of the solute is flat in vacuo. However, the sole untruncated solvent-induced interactions between apolar (hydrophobic) and charged elements generate a rich landscape of potential of mean force exhibiting typical features of protein landscapes. Despite the simplicity of our solute, the depth of minima in this landscape is not far in size from free energies that stabilize protein conformations. Dynamical coupling between configurational switching of the syst…
Periodic orbits of single neuron models with internal decay rate 0 < β ≤ 1
2013
In this paper we consider a discrete dynamical system x n+1=βx n – g(x n ), n=0,1,..., arising as a discrete-time network of a single neuron, where 0 < β ≤ 1 is an internal decay rate, g is a signal function. A great deal of work has been done when the signal function is a sigmoid function. However, a signal function of McCulloch-Pitts nonlinearity described with a piecewise constant function is also useful in the modelling of neural networks. We investigate a more complicated step signal function (function that is similar to the sigmoid function) and we will prove some results about the periodicity of solutions of the considered difference equation. These results show the complexity of …
Power-law hereditariness of hierarchical fractal bones
2013
SUMMARY In this paper, the authors introduce a hierarchic fractal model to describe bone hereditariness. Indeed, experimental data of stress relaxation or creep functions obtained by compressive/tensile tests have been proved to be fit by power law with real exponent 0 ⩽ β ⩽1. The rheological behavior of the material has therefore been obtained, using the Boltzmann–Volterra superposition principle, in terms of real order integrals and derivatives (fractional-order calculus). It is shown that the power laws describing creep/relaxation of bone tissue may be obtained by introducing a fractal description of bone cross-section, and the Hausdorff dimension of the fractal geometry is then related …
A theoretical approach of the propagation through geometrical constraints in cardiac tissue
2007
International audience; The behaviour of impulse propagation in the presence of non-excitable scars and boundaries is a complex phenomenon and induces pathological consequences in cardiac tissue. In this article, a geometrical con¯guration is considered so that cardiac waves propagate through a thin strand, which is connected to a large mass of cells. At this interface, waves can slow down or even be blocked depending on the width of the strand. We present an analytical approach leading to determine the blockade condition, by introducing planar travelling wavefront and circular stationary wave. Eventually, the in°uence of the tissue geometry is examined on the impulse propagation velocity.
In silico molecular investigations of pyridine N-Oxide compounds as potential inhibitors of SARS-CoV-2: 3D QSAR, molecular docking modeling, and ADME…
2020
The new coronavirus SARS-CoV-2 virus is causing a severe pneumonia in human, provoking the serious outbreak epidemic CoV-2. Since its appearance in Wuhan, China on December 2019, CoV-2 becomes the biggest challenge the world is facing today, including the discovery of antiviral drug for SARS-CoV-2. In this study, the potential inhibitory of a class of human SARS inhibitors, namely pyridine N-oxide derivatives, against CoV-2 was addressed by quantitative structure-activity relationship 3 D-QSAR. The reliable CoMSIA developed model of 110 pyridine N-oxide based-antiviral compounds, showed Q
Comparing in vivo data and in silico predictions for acute effects assessment of biocidal active substances and metabolites for aquatic organisms.
2020
Abstract The purpose of this study was to determine the acute toxicity in aquatic organisms of one biocidal active substance and six metabolites derived from biocidal active substances and to assess the suitability of available QSAR models to predict the obtained values. We have reported the acute toxicity in sewage treatment plant (STP) microorganisms, in the freshwater microalgae Pseudokirchneriella subcapitata and in Daphnia magna following OECD test methods. We have also identified in silico models for acute toxicity of these trophic levels currently available in widely recognized platforms such as VEGA and the OECD QSAR ToolBox. A total of six, four and two models have been selected fo…
Use of Catalyst in a 3D-QSAR Study of the Interactions between Flavor Compounds and β-Lactoglobulin
2003
This paper reports a 3D-QSAR study using Catalyst software to explain the nature of interactions between flavor compounds and beta-lactoglobulin. A set of 35 compounds, for which dissociation constants were previously determined by affinity chromatography, was chosen. The set was divided into three subsets. An automated hypothesis generation, using HypoGen software, produced a model that made a valuable estimation of affinity and provided an explanation for the lack of correlation previously observed between the hydrophobicity of terpenes and the affinity for the protein. On the basis of these results, it appears that aroma binding to beta-lactoglobulin is caused by both hydrophobic interac…
Reliability of the capacity factor at zero micellar concentration and the solute-micelle association constant estimates by micellar liquid chromatogr…
1997
In micellar liquid chromatography, MLC, the hydrophobicity of a compound is the predominant effect on its retention and interaction with micelles. The capacity factors at zero micellar concentration, k(m), and the solute-micelle association constants, KAM- have recently been used as the hydrophobicity index of compounds and are important in QSAR studies. These parameters could be estimated (by regression) from the (k,[M]) data, where k is the capacity factor and [M] the surfactant concentration minus the critical micelle concentration. km and KAM are usually obtained from the intercept and slope, respectively, of the plot 1/k vs. [M]. In spite of the general use of this equation, the reliab…
Atom-based 3D-chiral quadratic indices. Part 2: prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data s…
2005
A quantitative structure-activity relationship (QSAR) study to predict the relative affinities of the steroid 'benchmark' data set to the corticosteroid-binding globulin (CBG) is described. It is shown that the 3D-chiral quadratic indices closely correlate with the measured CBG affinity values for the 31 steroids. The calculated descriptors were correlated with biological data through multiple linear regressions. Two statistically significant models were obtained when non-stochastic (R = 0.924 and s = 0.46) as well as stochastic (R = 0.929 and s = 0.46) 3D-chiral quadratic indices were used. A leave-one-out (LOO) approach to model validation is used here; the best results obtained in the cr…