Search results for "correlation"
showing 10 items of 2282 documents
A wideband multiple-cluster MIMO mobile-to-mobile channel model based on the geometrical street model
2008
In this paper, we extend the geometrical street multiple-input multiple-output (MIMO) mobile-to-mobile (M2M) channel model with respect to multiple clusters of scatterers as well as to frequency selectivity. The statistical properties of the proposed reference model are studied. Analytical solutions are provided for the three-dimensional (3D) space-time cross-correlation function (CCF), the temporal autocorrelation function (ACF), the 2D space CCF, and the frequency correlation function (FCF). The correlation properties are studied under the assumption of non-isotropic scattering conditions. The proposed reference model can be used as a starting point for the derivation of a wideband MIMO M…
Band Gap Modeling of Different Ternary and Quaternary Alumina Garnet Phases Y3(AlXGa1-X)5O12 (YAGG) and Lu3(AlXGa1-X)5O12 (LuAGG). A Semiempirical Ap…
2022
A further generalization to quaternary oxide systems of the modeling equation of optical band gap values, based on the semiempirical correlation between the differences in the electronegativity of oxygen and the average cationic electronegativity, proposed some years ago, has been carried out by expanding the approach recently employed for ternary mixed oxides. The choice of oxide polymorphs and their influence on the fitting procedure of an experimental data set is evidenced by a detailed discussion of the fitting process of the literature's experimental band gap data pertaining two quaternary oxide systems of the garnet family, namely, Y3(AlxGa1-x)5O12 (YAGG) and Lu3(AlxGa1-x)5O12 (LuAGG)…
Detecting global and local hippocampal shape changes in Alzheimer's disease using statistical shape models.
2012
Item does not contain fulltext The hippocampus is affected at an early stage in the development of Alzheimer's disease (AD). With the use of structural magnetic resonance (MR) imaging, we can investigate the effect of AD on the morphology of the hippocampus. The hippocampal shape variations among a population can be usually described using statistical shape models (SSMs). Conventional SSMs model the modes of variations among the population via principal component analysis (PCA). Although these modes are representative of variations within the training data, they are not necessarily discriminative on labeled data or relevant to the differences between the subpopulations. We use the shape des…
Modelling Photoionisation in Isocytosine: Potential Formation of Longer‐Lived Excited State Cations in its Keto Form
2021
Abstract Studying the effects of UV and VUV radiation on non‐canonical DNA/RNA nucleobases allows us to compare how they release excess energy following absorption with respect to their canonical counterparts. This has attracted much research attention in recent years because of its likely influence on the origin of our genetic lexicon in prebiotic times. Here we present a CASSCF and XMS‐CASPT2 theoretical study of the photoionisation of non‐canonical pyrimidine nucleobase isocytosine in both its keto and enol tautomeric forms. We analyse their lowest energy cationic excited states including 2π+ , 2nO+ and 2nN+ and compare these to the corresponding electronic states in cytosine. Investigat…
Molecular and structural characterization of fluorescent human parvovirus B19 virus-like particles
2005
Although sharing a T = 1 icosahedral symmetry with other members of the Parvoviridae family, it has been suggested that the fivefold channel of the human parvovirus B19 VP2 capsids is closed at its outside end. To investigate the possibility of placing a relatively large protein moiety at this site of B19, fluorescent virus-like particles (fVLPs) of B19 were developed. The enhanced green fluorescent protein (EGFP) was inserted at the N-terminus of the structural protein VP2 and assembly of fVLPs from this fusion protein was obtained. Electron microscopy revealed that these fluorescent protein complexes were very similar in size when compared to wild-type B19 virus. Further, fluorescence cor…
Site-specific Labelling with a Metal Chelator for Protein-structure Refinement
2004
A single free Cys sidechain in the N-terminal domain of the E. coli arginine repressor was covalently derivatized with S-cysteaminyl-EDTA for site-specific attachment of paramagnetic metal ions. The effects of chelated metal ions were monitored with (15)N-HSQC spectra. Complexation of Co(2+), which has a fast relaxing electron spin, resulted in significant pseudocontact shifts, but also in peak doubling which was attributed to the possibility of forming two different stereoisomers of the EDTA-Co(2+) complex. In contrast, complexation of Cu(2+) or Mn(2+), which have slowly relaxing electron spins, did not produce chemical shift changes and yielded self-consistent sets of paramagnetic relaxat…
Theory of CaL2,3-edge XAS using a novel multichannel multiple-scattering method
2003
A new method for calculating X-ray absorption spectroscopy (XAS) at the L2,3 edges of Ca and transition metals is presented. It is based on the multichannel multiple-scattering theory by Natoli et al. [Phys. Rev. B, (1990), 42, 1944-1968] combined with the eigen-channel R-matrix formalism. Atomic multiplet-like effects, owing to the Coulomb interaction of photoelectrons and the 2p hole, are taken into account through a configuration interaction ansatz for the final-state wavefunction. The various multiplet states lead to a set of channels for the photoelectron wavefunction, which is calculated in multiple-scattering theory. The method is applied to Ca, an important element for biological ap…
Multiscale simulations of protein landscapes: Using coarse-grained models as reference potentials to full explicit models
2010
Evaluating the free-energy landscape of proteins and the corresponding functional aspects presents a major challenge for computer simulation approaches. This challenge is due to the complexity of the landscape and the enormous computer time needed for converging simulations. The use of simplified coarse-grained (CG) folding models offers an effective way of sampling the landscape but such a treatment, however, may not give the correct description of the effect of the actual protein residues. A general way around this problem that has been put forward in our early work (Fan et al., Theor Chem Acc 1999;103:77-80) uses the CG model as a reference potential for free-energy calculations of diffe…
Novel 3D bio-macromolecular bilinear descriptors for protein science: Predicting protein structural classes
2015
In the present study, we introduce novel 3D protein descriptors based on the bilinear algebraic form in the ℝn space on the coulombic matrix. For the calculation of these descriptors, macromolecular vectors belonging to ℝn space, whose components represent certain amino acid side-chain properties, were used as weighting schemes. Generalization approaches for the calculation of inter-amino acidic residue spatial distances based on Minkowski metrics are proposed. The simple- and double-stochastic schemes were defined as approaches to normalize the coulombic matrix. The local-fragment indices for both amino acid-types and amino acid-groups are presented in order to permit characterizing fragme…
Structure, interdomain dynamics, and pH-dependent autoactivation of pro-rhodesain, the main lysosomal cysteine protease from African trypanosomes
2021
AbstractRhodesain is the lysosomal cathepsin L-like cysteine protease ofT. brucei rhodesiense, the causative agent of Human African Trypanosomiasis. The enzyme is essential for the proliferation and pathogenicity of the parasite as well as its ability to overcome the blood-brain barrier of the host. Lysosomal cathepsins are expressed as zymogens with an inactivating pro-domain that is cleaved under acidic conditions. A structure of the uncleaved maturation intermediate from a trypanosomal cathepsin L-like protease is currently not available. We thus established the heterologous expression ofT. brucei rhodesiensepro-rhodesain inE. coliand determined its crystal structure. The trypanosomal pr…