Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Polar Lipids Reduce In Vitro Duodenal Lipolysis Rate of Oat Oil and Liquid Oat Base Products

Alternative ways for increased appetite control are today widely sought for due to the growing global health issues connected to obesity. In in vivo studies, oat has been proven an attractive candidate for inducing satiety. Oat is rich in polar lipids, of which the galactolipids are especially interesting, and a hypothesis is that these lipids play an important role for the ileal brake mechanism. In this study, the aim is to investigate the role of polar oat lipids on pancreatic lipolysis rate, using a pH-stat based in vitro digestion model of the duodenum. Lipolysis of oat oil, a mix of oat oil/rapeseed oil (RSO), as well as a liquid oat base (OB) simulating an oat drink with different polar lipid content are investigated, and compared with RSO as control. Increasing the polar lipid content of the product digested leads to a significantly decreased lipolysis rate, and this effect is even observed when mixing RSO with a low amount of oat oil (10%). The results support the hypothesis that polar lipids can delay lipolysis also in a complex, natural system like the liquid OB, and even a minor amount of oat lipids can have large effect on lipolysis rates. Practical applications: The number of studies connecting galactolipids with a decreasing effect on duodenal lipolysis is growing; however, the mechanism behind this phenomenon is still not clarified. Here, the same effect is seen in a complex, natural food system. These findings open up for interesting future food products, where inclusion of oat oil, even at low concentrations, can have a prolonging effect on satiety. Oat for human consumption is an increasing market, thanks to the positive health benefits oat has been connected to, in combination with the current trend toward climate-friendly plant-based options for meat and dairy products. It is believed that oat oil can be attractive as an ingredient in various food products, for example, protein bars and spreads. More studies are needed to confirm the results in vivo. However, a great potential is seen for the use of oat oil to enhance appetite control.     

Spectroscopic investigations on high efficiency deep red-emitting Ca2SiO4:Eu3+ phosphors synthesized from agricultural waste

Europium doped calcium orthosilicate (Ca₂SiO₄) phosphors have been synthesized by the conventional high temperature solid-state reaction method in various concentrations from agricultural waste (egg shell as a CaO and rice husk as a SiO₂). These phosphors structure from X-ray diffraction and morphology from scanning electron microscopy have been examined. Concentration dependent Eu³⁺ ions luminescent properties in Ca₂SiO₄ phosphors have been studied from the excitation, emission and decay curves analysis. The ⁵D₀ → ⁷F_J transitions observed in luminescence spectrum allows to determine the site symmetry of the Eu³⁺ ion. A charge transfer band (CTB) at around 260?nm which is due to the Eu–O interaction in the host along with the 4f – 4f excitation bands due to Eu³⁺ ions in UV and blue regions are observed. The color co-ordinates determined from emission spectra varies with concentrations of Eu³⁺ ions and are found to fall in the red region. The decay curves show single exponential behavior for all concentrations of Eu³⁺ ions (0.01–0.4?mol%) and the lifetimes varied from 2.67 to 2.78?ms. It is worth noting that the present material is found to be far better than many red phosphors synthesized by using agricultural waste as raw materials.     

基于深度学习的人体姿态估计方法综述

基于深度学习的人体姿态估计方法旨在通过构建合适的神经网络，直接从二维的图像特征中回归出人体姿态信息。主要按照2D人体姿态估计到3D人体姿态估计的顺序，并从单人检测与多人检测、稀疏的关节点检测与密集的模型构建等方面，对近年来基于深度学习的人体姿态估计方法进行系统介绍，从而初步了解如何通过深度学习的方法得到人体姿态的各个要素，包括肢体部件的相对朝向和比例尺度、骨骼关节点的位置坐标和连接关系，甚至更为复杂的人体蒙皮模型信息。最后,对当前研究面临的挑战以及未来的热点动向进行概述，清晰地呈现出该领域的发展脉络。     

Ferroelectric Exchange Bias Affects Interfacial Electronic States

In polar oxide interfaces phenomena such as superconductivity, magnetism, 1D conductivity, and quantum Hall states can emerge at the polar discontinuity. Combining controllable ferroelectricity at such interfaces can affect the superconducting properties and sheds light on the mutual effects between the polar oxide and the ferroelectric oxide. Here, the interface between the polar oxide LaAlO₃ and the ferroelectric Ca-doped SrTiO₃ is studied by means of electrical transport combined with local imaging of the current flow with the use of scanning a superconducting quantum interference device (SQUID). Anomalous behavior of the interface resistivity is observed at low temperatures. The scanning SQUID maps of the current flow suggest that this behavior originates from an intrinsic bias induced by the polar LaAlO₃ layer. Such intrinsic bias combined with ferroelectricity can constrain the possible structural domain tiling near the interface. The use of this intrinsic bias is recommended as a method of controlling and tuning the initial state of ferroelectric materials by the design of the polar structure. The hysteretic dependence of the normal and the superconducting state properties on gate voltage can be utilized in multifaceted controllable memory devices.     

Spectral Animation Compression

This paper presents a spectral approach to compress dynamic animation consisting of a sequence of homeomor-phic manifold meshes. Our new approach directly compresses the field of deformation gradient d...     

一种重载汽车轮毂总成自动点焊机器人的研制

针对手工焊接汽车轮毂总成效率低下、焊接质量不稳定等问题及一种重载汽车轮毂总成的结构特点及焊接要求，设计了一种直角坐标型自动点焊机器人。阐述了自动点焊机器人本体的方案设计、控制系统应用等过程，并利用现场试验与工业性试验对自动点焊机器人的性能等进行了验证，为重载汽车轮毂总成的自动焊接提供了一种可供借鉴的方法。      

Pre-stack elastic reverse time migration in tunnels based on cylindrical coordinates

Seismic forward-prospecting in tunnels is an important step to ensure excavation safety. Nowadays, most advanced imaging techniques in seismic exploration involve calculating the solution of elastic wave equation in a certain coordinate system. However, considering the cylindrical geometry of common tunnel body, Cartesian coordinate system seemingly has limited applicability in tunnel seismic forward-prospecting. To accurately simulate the seismic signal received in tunnels, previous imaging method using decoupled non-conversion elastic wave equation is extended from Cartesian coordinates to cylindrical coordinates. The proposed method preserves the general finite-difference time-domain (FDTD) scheme in Cartesian coordinates, except for a novel wavefield calculation strategy addressing the singularity issue inherited at the cylindrical axis. Moreover, the procedure of cylindrical elastic reverse time migration (CERTM) in tunnels is introduced based on the decoupled non-conversion elastic wavefield. Its imaging effect is further validated via numerical experiments on typical tunnel models. As indicated in the synthetic examples, both the PP- and SS-images could clearly show the geological structure in front of the tunnel face without obvious crosstalk artifacts. Migration imaging using PP-waves can present satisfactory results with higher resolution information supplemented by the SS-images. The potential of applying the proposed method in real-world cases is demonstrated in a water diversion tunnel. In the end, we share our insights regarding the singularity treatment and further improvement of the proposed method.     

Sulfate- and pH-driven metabolic flexibility in sugarcane vinasse dark fermentation stimulates biohydrogen evolution,sulfidogenesis or homoacetogenesis

Dark fermentation of sugarcane vinasse can be used as a “cleaning” step to remove sulfate prior to methanogenesis because sulfidogenic conditions can be successfully established in parallel with biohydrogen production. Using a 2² central composite rotational design (CCRD) and response surface methodology (RSM), this study assessed the impacts of bicarbonate and sulfate availability on the establishment of sulfidogenesis in the thermophilic (55 °C) fermentation of vinasse in batch reactors, equally assessing the impacts on biohydrogen evolution. CCRD-RSM results indicated the favoring of biohydrogen production at the lowest sulfate and bicarbonate concentrations, whilst the opposite was observed for sulfidogenesis. Glycerol, lactate, and hydrogen were the preferential electron donors utilized by sulfate-reducing bacteria (SRB), whilst ethanol was markedly consumed only at high sulfate concentrations. SRB were inhibited by sodium when dosing excess NaHCO₃ and Na₂SO₄. Complementary tests revealed maximum biohydrogen production (2.40 mmol) out of the CCRD, at pH exceeding 7.5 with no interference of sulfidogenesis. Non-efficient biohydrogen production was observed at low pH (<5.0; ～1.90 mmol) because the uptake of lactate was inhibited. Meanwhile, homoacetogenesis was established under intermediate pH range (5.5–6.5), as revealed by the accumulation of acetate (up to 2.5 g L^?1). 16S rRNA gene amplicon sequencing further revealed the genera Thermoanaerobacterium/Pseudoclostridium, Desulfotomaculum/Desulfohalotomaculum and Sporomusaceae/Moorella as the main biohydrogen-producing, sulfate-removing and biohydrogen-consuming (homoacetogens) microbial groups, respectively. Hence, using a single inoculum source, vinasse may provide a butyrate-rich (along with biohydrogen-rich biogas) or a sulfate-free and acetate-rich fermented effluent, depending mainly on proper pH control.     

Impact of Canolol‐Enriched Extract from Heat‐Treated Canola Meal to Enhance Oil Quality Parameters in Deep‐Frying: a Comparison with Rosemary Extract and TBHQ‐Fortified Oil Systems

Canolol‐enriched extracts obtained from the extraction of fluidized bed treated canola meal with supercritical carbon dioxide were added to high‐oleic canola oil in different concentrations (200, 500 and 750 mg/kg). After 30 h of deep‐fat frying, oils fortified with canolol‐enriched extracts showed a two to three times better frying performance in comparison to the commonly used antioxidants (TBHQ, 200 mg/kg; rosemary extract, 40 and 200 mg/kg) and a control without antioxidants with regards to the formation of di‐ and polymer triacylglycerols, total polar compounds, secondary degradation products (anisidine value) and the iodine value. The canolol‐enriched extracts were also able to slow down the degradation of α‐ and γ‐tocopherol during frying resulting in significant amounts of tocopherols after 30 h of frying in comparison to the other oils. The influence of the canolol‐enriched extracts indicated strongly concentration‐dependent performance. With increasing concentration of the extract, the thermal stability of the fortified oil was improved. The only disadvantage of the addition of the extracts was an increase in the initial acid value, but within the frying time, only oil fortified with 750 mg canolol‐enriched extract/kg reached the limit given in different countries.