Search results for " modeling"
showing 10 items of 2411 documents
BANΔIT: B’‐factor Analysis for Drug Design and Structural Biology
2020
The analysis of B‐factor profiles from X‐ray protein structures can be utilized for structure‐based drug design since protein mobility changes have been associated with the quality of protein‐ligand interactions. With the BANΔIT (B’‐factor analysis and ΔB’ interpretation toolkit), we have developed a JavaScript‐based browser application that provides a graphical user interface for the normalization and analysis of B’‐factor profiles. To emphasize the usability for rational drug design applications, we have analyzed a selection of crystallographic protein‐ligand complexes and have given exemplary conclusions for further drug optimization including the development of a B’‐factor‐supported pha…
A quantitative analysis of Educational Data through the Comparison between Hierarchical and Not-Hierarchical Clustering
2017
Many research papers have studied the problem of taking a set of data and separating it into subgroups through the methods of Cluster Analysis. However, the variables and parameters involved in Cluster Analysis have not always been outlined and criticized, especially in the field of Science Education. Moreover, in the field of Science Education, a comparison between two different Clustering methods is not discussed in the literature. Conceptions of students about modeling in physic are investigated by using an open-ended questionnaire. The questionnaire is analyzed through Clustering methods. The clustering results obtained by using the two methods are compared and show a good coherence bet…
Zemach moments and radii of H2,3 and He3,4
2019
We present benchmark calculations of Zemach moments and radii of $^{2,3}\mathrm{H}$ and $^{3,4}\mathrm{He}$ using various few-body methods. Zemach moments are required to interpret muonic atom data measured by the CREMA collaboration at the Paul Scherrer Institute. Conversely, radii extracted from spectroscopic measurements can be compared with ab initio computations, posing stringent constraints on the nuclear model. For a given few-body method, different numerical procedures can be applied to compute these quantities. A detailed analysis of the numerical uncertainties entering the total theoretical error is presented. Uncertainties from the few-body method and the calculational procedure …
A Cautionary Note on Incremental Fit Indices Reported by LISREL
2005
Abstract. Incremental fit indices (IFIs) are regularly used when assessing the fit of structural equation models. IFIs are based on the comparison of the fit of a target model with that of a null model. For maximum-likelihood estimation, IFIs are usually computed by using the χ2 statistics of the maximum-likelihood fitting function (ML-χ2). However, LISREL recently changed the computation of IFIs. Since version 8.52, IFIs reported by LISREL are based on the χ2 statistics of the reweighted least squares fitting function (RLS-χ2). Although both functions lead to the same maximum-likelihood parameter estimates, the two χ2 statistics reach different values. Because these differences are especi…
Laminar flow through fractal porous materials: the fractional-order transport equation
2015
Abstract The anomalous transport of a viscous fluid across a porous media with power-law scaling of the geometrical features of the pores is dealt with in the paper. It has been shown that, assuming a linear force–flux relation for the motion in a porous solid, then a generalized version of the Hagen–Poiseuille equation has been obtained with the aid of Riemann–Liouville fractional derivative. The order of the derivative is related to the scaling property of the considered media yielding an appropriate mechanical picture for the use of generalized fractional-order relations, as recently used in scientific literature.
High Resolution Dispersion Modeling near Tunnel Exits
1996
This contribution is concerned with a critical problem which usually occurs at motortraffic tunnels within towns. All exhaust gases accumulating along the entire tunnel distance readily leave the tunnel exits in a very concentrated form. Since modern urban traffic management affords more and more tunnel constructions within highly built-up areas, a reliable calculation of the resulting immission distribution in the neighbourhood of tunnel exits is of great importance.
Leaf life span and the mobility of "non-mobile" mineral nutrients - The case of boron in conifers
2002
Nutrient conservation is considered important for the adaptation of plants to infertile environments. The importance of leaf life spans in controlling mean residence time of nutrients in plants has usually been analyzed in relation to nutrients that can be retranslocated within the plant. Longer leaf life spans increase the mean residence time of all mineral nutrients, but for non-mobile nutrients long leaf life spans concurrently cause concentrations in tissues to increase with leaf age, and consequently may reduce non-mobile nutrient use efficiency. Here we analyze how the role of leaf life span is related to the mobility of nutrients within the plant. We use optimality concepts to derive…
MUSIC-LS Modal Channel Estimation for an OFDM-OQAM System
2008
Orthogonal frequency division multiplexing based on offset quadrature amplitude modulation (OFDM-OQAM) signaling over frequency selective multipath channels shows inter-symbol interference (ISI) and Inter-Channel Interference (ICI) that degrade its performance. Channel equalization and channel estimation are needed to combat these intrinsic interferences. In this paper a novel modal channel estimator based on the MUltiple signal classification (MUSIC) and least squares (LS) algorithms for a wideband passband OFDM-OQAM signaling over static multipath channels is presented. The effects of the frequency selective channel on the received signal are described considering a wideband OFDM-OQAM sys…
H−ZSM-5 Modified Zeolite: Quantum Chemical Models of Acidic Sites
2007
A ZSM-5 fragment, containing 52 tetrahedral moieties, each of them formed by one silicon or one aluminum atom surrounded by four oxygen atoms, was employed to model (52T systems) by quantum chemical calculations (i) the influence of the positions of the acidic sites on the energetics of 22 aluminum monosubstituted and bisubstituted 52T acidic zeolite (H-ZSM-5) systems and (ii) the local adsorption properties and acidic strength of the corresponding -OH sites. The energetics and the structural properties of simpler acid H-ZSM-5 systems containing only five Tetrahedral moieties (5T systems) were also modeled for comparison. B3LYP/6-31G(d,p) partial geometry optimization routines were performe…
Profilin 1 negatively regulates osteoclast migration in postnatal skeletal growth, remodeling, and homeostasis in mice
2019
ABSTRACT Profilin 1 (Pfn1), a regulator of actin polymerization, controls cell movement in a context‐dependent manner. Pfn1 supports the locomotion of most adherent cells by assisting actin‐filament elongation, as has been shown in skeletal progenitor cells in our previous study. However, because Pfn1 has also been known to inhibit migration of certain cells, including T cells, by suppressing branched‐end elongation of actin filaments, we hypothesized that its roles in osteoclasts may be different from that of osteoblasts. By investigating the osteoclasts in culture, we first verified that Pfn1‐knockdown (KD) enhances bone resorption in preosteoclastic RAW264.7 cells, despite having a compa…