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Oat flour has a weak cereal-like, powdery aroma, which is significantly changed by a thermal process. Application of an aroma extract dilution analysis on a distillate obtained from oat pastry prepared under defined conditions led to the detection of 43 odor-active areas in the flavor dilution (FD) factor range of 2-8192. Among them, 3-(methylthio)propanal (cooked-potato-like), 2-acetyl-1-pyrroline (roasty, popcorn-like), vanillin (vanilla-like), 2-methoxy-4-vinylphenol (clove-like), 1-octen-3-one (mushroom-like), 2-propionyl-1-pyrroline (roasty, popcorn-like), and (E,E,Z)-2,4,6-nonatrienal (oat-like) were identified with the highest FD factors. Nine aroma compounds were identified for the first time in oats or oat products, and (E,E,Z)-2,4,6-decatrienal, also showing an oat-like odor quality, is reported for the first time in foods. Quantitation of the 36 most important compounds by means of stable isotope dilution assays followed by a calculation of odor activity values on the basis of odor thresholds in corn starch revealed 2-acetyl-1-pyrroline, vanillin, the tautomers 2-acetyl-3,4,5,6-tetra-hydropyridine and 2-acetyl-1,4,5,6-tetrahydropyridine, 3-(methylthio)propanal, 2-propionyl-1-pyrroline, and methanethiol as the key aroma-active compounds. An aroma recombinate prepared in odorless oat pastry material containing 30 odorants in the concentrations determined in the oat pastry was able to successfully mimic the overall aroma profile of the original oat pastry.Hot-electron dynamics taking place in nanostructured materials upon irradiation with fs-laser pulses has been the subject of intensive research, leading to the emerging field of ultrafast nanophotonics. However, the most common description of nonlinear interaction with ultrashort laser pulses assumes a homogeneous spatial distribution for the photogenerated carriers. Here we theoretically show that the inhomogeneous evolution of the hot carriers at the nanoscale can disclose unprecedented opportunities for ultrafast diffraction management. In particular, we design a highly symmetric plasmonic metagrating capable of a transient symmetry breaking driven by hot electrons. The subsequent power imbalance between symmetrical diffraction orders is calculated to exceed 20% under moderate (∼2 mJ/cm2) laser fluence. Our theoretical investigation also indicates that the recovery time of the symmetric configuration can be controlled by tuning the geometry of the metaatom, and can be as fast as 2 ps for electrically connected configurations.We use MD simulations to study the pore translocation properties of a pseudoknotted viral RNA. We consider the 71-nucleotide-long xrRNA from the Zika virus and establish how it responds when driven through a narrow pore by static or periodic forces applied to either of the two termini. Unlike the case of fluctuating homopolymers, the onset of translocation is significantly delayed with respect to the application of static driving forces. Because of the peculiar xrRNA architecture, activation times can differ by orders of magnitude at the two ends. Instead, translocation duration is much smaller than activation times and occurs on time scales comparable at the two ends. Periodic forces amplify significantly the differences at the two ends, for both activation times and translocation duration. Finally, we use a waiting-times analysis to examine the systematic slowing downs in xrRNA translocations and associate them to the hindrance of specific secondary and tertiary elements of xrRNA. The findings provide a useful reference to interpret and design future theoretical and experimental studies of RNA translocation.The bioavailability and anti-inflammatory activity of the phenolic compounds derived from gastrointestinal digestates of navy bean and light red kidney bean milks and yogurts were investigated in both Caco-2 mono- and Caco-2/EA.hy926 co-culture cell models. Instead of being transported directly, the ferulic acid ester derivatives in common bean milks and yogurts were found to be metabolized into ferulic acid and then be transported through the Caco-2 cell monolayer with an average basolateral ferulic acid concentration of 56 ± 3 ng/mL after 2 h. Strong anti-inflammatory effects were observed in the basolateral EA.hy926 cells of the co-culture model, and modulations of oxLDL-induced inflammatory mediators by the transported phenolics were verified to be through the p38 MAPK pathway. The present results suggest that the common bean-derived phenolics can be metabolized and absorbed by the intestinal epithelial cells and have antioxidant and anti-inflammatory effects against oxidative stress injury in vascular endothelial cells, hence contributing to the amelioration of vascular diseases.A concept is presented to extend molecular dynamics simulations by the so-called reactive steps, during which transitions from reactant to product molecules are performed with physically correct transition probabilities. This goes along with an instant exchange of the employed force field. We provide a detailed mathematical derivation for how the acceptance probability for such reactive steps can be computed from molecular reaction rates and introduce a simulation program that performs such reactive step molecular dynamics simulations. Our program is designed in a modular fashion and can thus be extended to any conventional molecular dynamics program. Furthermore, the working principle of these reaction rate-based reactive step simulations is demonstrated by applying them to a reactive model system based on associating and dissociating Lennard-Jones particles and compared to a similar approach from Nagaoka et al. which uses the Metropolis Monte Carlo scheme for the reactive steps. Overall, we find that our approach not only recovers the correct thermodynamics but also ensures proper kinetics, that is, the correct time evolution of the system.Recent Rydberg spectroscopy measurements of a diamine molecule, N,N'-dimethylpiperazine (DMP), indicate the existence of a localized electronic state as well as a delocalized electronic state. This implies that the cation, DMP+, can similarly have its positive charge either localized on one of the N atoms or delocalized over both. selleck inhibitor This interpretation of the experiments has, however, been questioned based on coupled cluster calculations. In this article, results of high-level multireference configuration interaction calculations are presented where a localized state of DMP+ is indeed found to be present with an energy barrier separating it from the delocalized state. The energy difference between the two states is in excellent agreement with the experimental estimate. The results presented here, therefore, support the original interpretation of the experiments and illustrate a rare shortcoming of CCSD(T), the "gold standard" of quantum chemistry. These results have implications for the development of density functionals, as most functionals fail to produce the localized state.