Search results for "computational"
showing 10 items of 5884 documents
Gas phase behavior of radical cations of perfluoroalkyl-1,2,4-triazines: an experimental and theoretical study
2009
Electron ionization mass spectrometry and low-energy collision-induced decomposition reactions occurring in a tridimensional ion trap, together with density functional theory (DFT) calculations on neutrals, even- and odd-electron cations, have been used to study the gas-phase ion chemistry of a series of perfluoroalkyl-1,2,4-triazines. Loss of oxygen, due to thermal degradation occurring before ionization, likely involving the hydroxylamino group, has been observed. Compounds having a carbonyl group at position 6 of the triazine ring fragment in the source by elimination of NO followed by HF or CO. The decomposition pathways occurring due to CID experiments have shown interesting features d…
Prospectives to tractor cabin design with computational acoustics tools
2011
Computational acoustical models allow automated optimization of tractor design with respect to acoustic properties, which could speed up significantly the design process of tractor cabin prototypes. This article gives insightful prospectives to the tractor design process by considering modern computational acoustics technology. Mathematical formulation for a system consisting of vibrating elastic tractor structure and airfilled acoustic enclosure are given and a related numerical solution technique with finite element method (FEM) is presented. Simulation results produced with commercially available software are reviewed. nonPeerReviewed
Reliable computation and local mesh adaptivity in limit analysis
2019
The contribution is devoted to computations of the limit load for a perfectly plastic model with the von Mises yield criterion. The limit factor of a prescribed load is defined by a specific variational problem, the so-called limit analysis problem. This problem is solved in terms of deformation fields by a penalization, the finite element and the semismooth Newton methods. From the numerical solution, we derive a guaranteed upper bound of the limit factor. To achieve more accurate results, a local mesh adaptivity is used. peerReviewed
Proanthocyanidins and Where to Find Them: A Meta-Analytic Approach to Investigate Their Chemistry, Biosynthesis, Distribution, and Effect on Human He…
2021
Proanthocyanidins (PACs) are a class of polyphenolic compounds that are attracting considerable interest in the nutraceutical field due to their potential health benefits. However, knowledge about the chemistry, biosynthesis, and distribution of PACs is limited. This review summarizes the main chemical characteristics and biosynthetic pathways and the main analytical methods aimed at their identification and quantification in raw plant matrices. Furthermore, meta-analytic approaches were used to identify the main plant sources in which PACs were contained and to investigate their potential effect on human health. In particular, a cluster analysis identified PACs in 35 different plant famili…
On the potential carcinogenic and mutagenic character of benzobiphenylenes
1979
Abstract PMO estimations suggest certain partially saturated benzobiphenylene carbonium ions might exhibit carcinogenic and/or mutagenic activity.
Heritable Epichloë symbiosis shapes fungal but not bacterial communities of plant leaves
2019
Keystone microbial species have driven eco-evolutionary processes since the origin of life. However, due to our inability to detect the majority of microbiota, members of diverse microbial communities of fungi, bacteria and viruses have largely been ignored as keystone species in past literature. Here we tested whether heritable Epichloë species of pooidae grasses modulate microbiota of their shared host plant. peerReviewed
MiR-33a Controls hMSCS Osteoblast Commitment Modulating the Yap/Taz Expression Through EGFR Signaling Regulation
2019
Mesenchymal stromal cells (hMSCs) display a pleiotropic function in bone regeneration. The signaling involved in osteoblast commitment is still not completely understood, and that determines the failure of current therapies being used. In our recent studies, we identified two miRNAs as regulators of hMSCs osteoblast differentiation driving hypoxia signaling and cytoskeletal reorganization. Other signalings involved in this process are epithelial to mesenchymal transition (EMT) and epidermal growth factor receptor (EGFR) signalings through the regulation of Yes-associated protein (YAP)/PDZ-binding motif (TAZ) expression. In the current study, we investigated the role of miR-33a family as a (…
Retrieval of functional TCRs from single antigen-specific T cells: Toward individualized TCR-engineered therapies
2015
We have developed a highly versatile platform for the systematic retrieval of T-cell receptors (TCRs) from single-antigen-reactive T cells and for characterization of their function and specificity. This approach enables rapid extraction of multiple TCRs from repertoires in individuals and not only broadens the diversity of TCRs suitable for clinical use, but also sets the stage for actively personalized immunotherapeutic strategies.
Asymptotic Hölder regularity for the ellipsoid process
2020
We obtain an asymptotic Hölder estimate for functions satisfying a dynamic programming principle arising from a so-called ellipsoid process. By the ellipsoid process we mean a generalization of the random walk where the next step in the process is taken inside a given space dependent ellipsoid. This stochastic process is related to elliptic equations in non-divergence form with bounded and measurable coefficients, and the regularity estimate is stable as the step size of the process converges to zero. The proof, which requires certain control on the distortion and the measure of the ellipsoids but not continuity assumption, is based on the coupling method.
Rotational spectrum of silyl chloride: hyperfine structure and equilibrium geometry
2012
The Lamb-dip technique was employed to record the rotational spectra of two isotopic species of silyl chloride, namely (28)SiH3Cl and (29)SiH3Cl, in order to investigate their hyperfine structure. High-accuracy quantum-chemical computations were employed to predict the hyperfine parameters involved and to support the experimental investigation. Analysis of the experimental spectra led to an improvement in the accuracy of the known spectroscopic constants as well as allowed us to determine additional spectroscopic parameters for the first time. Furthermore, the equilibrium structure of silyl chloride was reinvestigated using both theoretical and experimental data. The best theoretical and se…