Search results for "Computer Science Applications"
showing 10 items of 3993 documents
Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a M…
2009
Photochemical processes that take place in biological molecules have become an increasingly important research topic for both experimentalists and theoreticians. In this work, we report the reaction mechanism of a model of the photoactive yellow protein (PYP) chromophore in vacuo. The results obtained here, using a strategy based on the simultaneous use of the minimum energy path concept and the quantum theory of atoms in molecules applied to this excited state process, suggest a possible way in which the protein could increase the efficiency of the reaction. The role played by other electronic states of the same and different spin multiplicities in the reaction process is also analyzed, wi…
Effect of structural parameters on the polarizabilities of methanol clusters: a hirshfeld study
2008
The polarizabilities of fifty methanol clusters (CH3OH)n, n = 1 to 12, were calculated at the B3LYP/6-311++G** level of theory and partitioned into molecular contributions using the Hirshfeld-I method. The resulting molecular polarizabilities were found to be determined by the polarizabilities of the two parts of the molecule, the hydrophilic hydroxyl group and the hydrophobic methyl group, each exhibiting a different dependency upon the local environment. The polarizability of the hydroxyl group was found to be dependent on the number, type, and strength of the hydrogen bonds a methanol molecule makes, whereas the polarizability of the methyl groups is mostly influenced by sterical hindran…
(+)-(E)-Chrysanthenyl Acetate: A Molecule with Interesting Biological Properties Contained in the Anthemis secundiramea (Asteraceae) Flowers
2020
Anthemis secundiramea is a perennial herb native widespread throughout the Mediterranean basin. The oil obtained from the flowers of this plant has antimicrobial properties against gram-positive and -negative bacteria, and inhibits the biofilm formation. The extract of A. secundiramea also has antioxidant activity&mdash
A Mixture of Dietary Plant Sterols at Nutritional Relevant Serum Concentration Inhibits Extrinsic Pathway of Eryptosis Induced by Cigarette Smoke Ext…
2023
Cell death program of red blood cells (RBCs), called eryptosis, is characterized by activation of caspases and scrambling of membrane phospholipids with externalization of phosphatidylserine (PS). Excessive eryptosis confers a procoagulant phenotype and is implicated in impairment of microcirculation and increased prothrombotic risk. It has recently been reported that cigarette smokers have high levels of circulating eryptotic erythrocytes, and a possible contribution of eryptosis to the vaso-occlusive complications associated to cigarette smoke has been postulated. In this study, we demonstrate how a mixture of plant sterols (MPtS) consisting of β-sitosterol, campesterol and stigmasterol, …
Computational cluster validation for microarray data analysis: experimental assessment of Clest, Consensus Clustering, Figure of Merit, Gap Statistic…
2008
Abstract Background Inferring cluster structure in microarray datasets is a fundamental task for the so-called -omic sciences. It is also a fundamental question in Statistics, Data Analysis and Classification, in particular with regard to the prediction of the number of clusters in a dataset, usually established via internal validation measures. Despite the wealth of internal measures available in the literature, new ones have been recently proposed, some of them specifically for microarray data. Results We consider five such measures: Clest, Consensus (Consensus Clustering), FOM (Figure of Merit), Gap (Gap Statistics) and ME (Model Explorer), in addition to the classic WCSS (Within Cluster…
A Non-Local Mode-I Cohesive Model for Ascending Thoracic Aorta Dissections (ATAD)
2018
This paper presents a non-local interface mechanical model to describe aortic dissection. In this regard, the mode-I debonding problem based on a cohesive zone modeling is endowed with non-local terms to include long-range interactions that are present in multi-layered biological tissue. Such non-local effects are related to the collagen fibers that transmit forces between non-adjacent elements. Numerical simulations are provided with different values of the non-local parameters in order to show the effect of the non-locality during the debonding processes.
Shift-Invariant Canonical Polyadic Decomposition of Complex-Valued Multi-Subject fMRI Data with a Phase Sparsity Constraint
2020
Canonical polyadic decomposition (CPD) of multi-subject complex-valued fMRI data can be used to provide spatially and temporally shared components among groups with both magnitude and phase information. However, the CPD model is not well formulated due to the large subject variability in the spatial and temporal modalities, as well as the high noise level in complex-valued fMRI data. Considering that the shift-invariant CPD can model temporal variability across subjects, we propose to further impose a phase sparsity constraint on the shared spatial maps to denoise the complex-valued components and to model the inter-subject spatial variability as well. More precisely, subject-specific time …
Complex composite structures with integrated piezoelectric transducers
2016
International audience; Nowadays, in different industrial fields as transport or aerospace, a research effort is conducted to reduce the structural weight. One of the most promising solutions is the use of composite structures due to their high stiffness, their low mass density and their low damping factor. At the same time, there is an intensification of the operational dynamic environment and an increase of durability requirements. These different expectations seem to be contradictory. One solution to manage these points is to design and manufacture smart composite structures with a fully distributed set of integrated piezoelec-tric transducers. These structures are able to modify their m…
Incentive Mechanism for Edge Computing-Based Blockchain: A Sequential Game Approach
2022
The development of the blockchain framework is able to provide feasible solutions for a wide range of Industrial Internet of Things (IIoT) applications. While the IIoT devices are usually resource-limited, how to make sure the acquisition of computational resources and participation of the devices will be the driving force to realize blockchain. In this work, an edge computing-based blockchain framework is considered, where multiple edge service providers (ESPs) can provide computational resources to the IIoT devices. We focus on investigating the trading between the devices and ESPs, where ESPs are the sellers and devices are the buyers. A sequential game is formulated and by exploring the…
OntoSTEP: Enriching product model data using ontologies
2012
The representation and management of product lifecycle information is critical to any manufacturing organization. Different modeling languages are used at different lifecycle stages, for example STEP's EXPRESS may be used at a detailed design stage, while UML may be used for initial design stages. It is necessary to consolidate product information created using these different languages to build a coherent knowledge base. In this paper, we present an approach to enable the translation of STEP schema and its instances to Ontology Web Language (OWL). This gives a model-which we call OntoSTEP-that can easily be integrated with any OWL ontologies to create a semantically rich model. As an examp…