Vibrational mode-specific dynamics of the F- + CH3CH2Cl multi-channel reaction

We investigate the mode-specific dynamics of the ground-state, C-Cl stretching (v(10)), CH2 wagging (v(7)), sym-CH2 stretching (v(1)), and sym-CH3 stretching (v(3)) excited F- + CH3CH2Cl(v(k) = 0, 1) [k = 10, 7, 1, 3] -> Cl- + CH3CH2F (S(N)2), HF + CH3CHCl-, FHMIDLINE HORIZONTAL ELLIPSISCl- + C2H4, and Cl- + HF + C2H4 (E2) reactions using a full-dimensional high-level analytical global potential energy surface and the quasi-classical trajectory method. Excitation of the C-Cl stretching, CH2 stretching, and CH2/CH3 stretching modes enhances the S(N)2, proton abstraction, and FHMIDLINE HORIZONTAL ELLIPSISCl- and E2 channels, respectively. Anti-E2 dominates over syn-E2 (kinetic anti-E2 preference) and the thermodynamically-favored S(N)2 (wider reactive anti-E2 attack angle range). The direct (a) S(N)2, (b) proton abstraction, (c) FHMIDLINE HORIZONTAL ELLIPSISCl- + C2H4, (d) syn-E2, and (e) anti-E2 channels proceed with (a) back-side/backward, (b) isotropic/forward, (c) side-on/forward, (d) front-side/forward, and (e) back-side/forward attack/scattering, respectively. The HF products are vibrationally cold, especially for proton abstraction, and their rotational excitation increases for proton abstraction, anti-E2, and syn-E2, in order. Product internal-energy and mode-specific vibrational distributions show that CH3CH2F is internally hot with significant C-F stretching and CH2 wagging excitations, whereas C2H4 is colder. One-dimensional Gaussian binning technique is proved to solve the normal mode analysis failure caused by methyl internal rotation

Full-dimensional potential energy surface development and dynamics for the HBr + C2H5 → Br(2P3/2) + C2H6 reaction

We report a full-dimensional spin-orbit-corrected analytical potential energy surface (PES) for the HBr + C2H5 → Br + C2H6 reaction and a quasi-classical dynamics study on the new PES. For..

Axiális átömlésű áramlástechnikai forgógépek korszerű tervezési módszerének kidolgozása a háromdimenziós áramlás figyelembevételével, szimulációs és kísérleti eszközök alkalmazásával = Elaboration of a novel methodology for design of axial flow turbomachinery with consideration of three-dimensional flow, with application of simulation and experimental tools

Az OTKA projekt keretében mérnöki támpontokat alapoztunk meg fokozott fajlagos teljesítményű - sugár mentén növekvő cirkulációra méretezett - axiális átömlésű forgógépek tervezése során a lapátnyilazás hatásainak figyelembevételére, hatásfokjavítás és széles leválásmentes üzemállapot-tartomány elérése érdekében. A támpontokat a lapátozásra jellemző, súrlódás által befolyásolt háromdimenziós áramlás jellegzetességeinek analitikus, numerikus áramlástani és kísérleti vizsgálata alapján fogalmaztuk meg. A támpontok alapján a lapátnyilazás hatásait is megbízhatóan figyelembe vevő, szisztematikus, numerikus áramlástani eszközökön alapuló lapát-optimalizáció valósítható meg. | Within the framework of the OTKA project, engineering guidelines have been established for consideration of effects of blade sweep in design of axial flow turbomachines of high specific performance ? obtained by means of spanwise increasing design blade circulation ?, in order to improve the efficiency and to extend the stall-free operational range. The guidelines have been formulated on the basis of analytical, Computational Fluid Dynamics (CFD) and experimental studies on the features of three-dimensional viscous flow characterising the blades. Based on these guidelines, a systematic, CFD-aided blade optimisation methodology can be developed that takes the effects of blade sweep reliably into account

The Kv1.3 K+ channel in the immune system and its “precision pharmacology” using peptide toxins

Since the discovery of the Kv1.3 voltage-gated K+ channel in human T cells in 1984, ion channels are considered crucial elements of the signal transduction machinery in the immune system. Our knowledge about Kv1.3 and its inhibitors is outstanding, motivated by their potential application in autoimmune diseases mediated by Kv1.3 overexpressing effector memory T cells (e.g., Multiple Sclerosis). High affinity Kv1.3 inhibitors are either small organic molecules (e.g., Pap-1) or peptides isolated from venomous animals. To date, the highest affinity Kv1.3 inhibitors with the best Kv1.3 selectivity are the engineered analogues of the sea anemone peptide ShK (e.g., ShK-186), the engineered scorpion toxin HsTx1[R14A] and the natural scorpion toxin Vm24. These peptides inhibit Kv1.3 in picomolar concentrations and are several thousand-fold selective for Kv1.3 over other biologically critical ion channels. Despite the significant progress in the field of Kv1.3 molecular pharmacology several progressive questions remain to be elucidated and discussed here. These include the conjugation of the peptides to carriers to increase the residency time of the peptides in the circulation (e.g., PEGylation and engineering the peptides into antibodies), use of rational drug design to create novel peptide inhibitors and understanding the potential off-target effects of Kv1.3 inhibition

FNDC5/irisin, a molecular target for boosting reward-related learning and motivation

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