Preliminary Structural Data Revealed That the SARS-CoV-2 B.1.617 Variant's RBD Binds to ACE2 Receptor Stronger Than the Wild Type to Enhance the Infectivity

The evolution of new SARS-CoV-2 variants around the globe has made the COVID-19 pandemic more worrisome, further pressuring the health care system and immunity. Novel variations that are unique to the receptor-binding motif (RBM) of the receptor-binding domain (RBD) spike glycoprotein, i. e. L452R-E484Q, may play a different role in the B.1.617 (also known as G/452R.V3) variant's pathogenicity and better survival compared to the wild type. Therefore, a thorough analysis is needed to understand the impact of these mutations on binding with host receptor (RBD) and to guide new therapeutics development. In this study, we used structural and biomolecular simulation techniques to explore the impact of specific mutations (L452R-E484Q) in the B.1.617 variant on the binding of RBD to the host receptor ACE2. Our analysis revealed that the B.1.617 variant possesses different dynamic behaviours by altering dynamic-stability, residual flexibility and structural compactness. Moreover, the new variant had altered the bonding network and structural-dynamics properties significantly. MM/GBSA technique was used, which further established the binding differences between the wild type and B.1.617 variant. In conclusion, this study provides a strong impetus to develop novel drugs against the new SARS-CoV-2 variants.     

Crisis communication,anticipated food scarcity,and food preferences: Preregistered evidence of the insurance hypothesis

Whereas large-scale consumption of energy-dense foods contributes to climate change, we investigated whether exposure to climate change-induced food scarcity affects preferences toward these foods. Humans’ current psychological mechanisms have developed in their ancestral evolutionary past to respond to immediate threats and opportunities. Consequently, these mechanisms may not distinguish between cues to actual food scarcity and cues to food scarcity distant in time and space. Drawing on the insurance hypothesis, which postulates that humans should respond to environmental cues to food scarcity through increased energy consumption, we predicted that exposing participants to climate change-induced food scarcity content increases their preferences toward energy-dense foods, with this effect being particularly pronounced in women. Three experiments—including one preregistered laboratory study—confirm this notion. Our findings jointly demonstrate that receiving information about food shortages distant in time and space can influence current food preferences.     

基于限定PSO初始化空间的随机最大似然算法

针对随机最大似然算法（SML）在波达方位（DOA）估计中由于多维非线性优化导致计算复杂度大的问题，提出一种限定粒子群（PSO）算法搜索空间的SML算法。该算法克服了一个缺陷，即在采用ESPRIT算法限定PSO初始化空间时，在阵列结构是非均匀线性阵列而且信号是相干信号时ESPRIT算法不能直接处理信号，且需要采用一组预处理技术，这增加了算法计算的复杂度。提出的算法的关键之处在于采用假设技术确定初始化点来代替ESPRIT算法的解，结合克拉美罗界（CRB）确定PSO算法的初始化解空间。这一方法不必再采用预处理技术，且利用限定PSO初始化空间的算法大大降低了SML算法的计算复杂度。实验结果表明，提出的算法为相干情况和非相干情况都提供了相当好的初始值。最后，将该算法与许多现有算法进行比较，验证提出算法的有效性和准确性。     

全透明高压反应釜甲烷水合物动力学实验

水合物的生长和分解规律对开发海洋天然气水合物资源，实现深水天然气水合物气液固多相管道输送都具有重要意义。为了进一步揭示水合物的生长和分解特性，本文采用高压全透明反应釜装置，进行了温度0～30℃、压力3.35～8.16MPa和搅拌速率200～1000r/min范围内的16组甲烷水合物生长和分解动力学实验研究。结果表明：实验过程可分为水合物诱导期、快速生长期、缓慢生长期以及分解期这4个阶段。在水合物快速生长阶段，获得了温度、压力、搅拌电机扭矩和水合物生长速率随时间的变化规律，观察到了水合物颗粒的均相和非均相分布状态。通过加热促使水合物分解，揭示了分解阶段温度、压力和分解速率等关键参数的变化规律以及水合物块的分解形态。分析表明，水合物颗粒的分布状态与水合物浆液的流动性直接相关；水合物块的静态分解过程受到分解气传质控制。     

Looking ahead: Joint small group detection and tracking in crowd scenes

Small group detection and tracking in crowd scenes are basis for high level crowd analysis tasks. However, it suffers from the ambiguities in generating proper groups and in handling dynamic changes of group configurations. In this paper, we propose a novel delay decision-making based method for addressing the above problems, motivated by the idea that these ambiguities can be solved using rich temporal context. Specifically, given individual detections, small group hypotheses are generated. Then candidate group hypotheses across consecutive frames and their potential associations are built in a tree. By seeking for the best non-conflicting subset from the hypothesis tree, small groups are determined and simultaneously their trajectories are got. So this framework is called joint detection and tracking. This joint framework reduces the ambiguities in small group decision and tracking by looking ahead for several frames. However, it results in the unmanageable solution space because the number of track hypotheses grows exponentially over time. To solve this problem, effective pruning strategies are developed, which can keep the solution space manageable and also improve the credibility of small groups. Experiments on public datasets demonstrate the effectiveness of our method. The method achieves the state-of-the-art performance even in noisy crowd scenes.     

高温氢工质热物理性质计算分析

氢工质在新能源与动力、航天推进、化工材料等领域有着广泛应用。通过开展高温氢工质热力学与输运性质研究，建立了原子态氢、分子态氢、热解平衡态氢的热物理性质计算模型，开发了热物性计算程序Prop_H_H2，适用范围为温度100~3 500 K、压力104~5×107 Pa 。验证表明，Prop_H_H2在适用范围内计算氢工质的物性参数合理可靠，在温度200~3 000 K、压力104~107 Pa范围内，程序预测值更加准确，相对偏差在±5%左右。本研究可为氢工质相关的航天推进、应用物理学、能源动力等行业的科研和应用提供支持借鉴。     

High-pressure hydrogen storage performances of ZrFe2 based alloys with Mn,Ti, and V addition

The microstructure of ZrFe₂-based alloys were modified by alloying with the Mn, Ti, and V, aiming to obtain proper hydriding/dehydriding plateau features for the high-pressure application. The multi-component ZrFe₂-based alloys show a wide tunable range in the plateau pressure via the interaction of Ti, Mn, and V. Further, the V addition plays the best role to improve the hysteresis in absorption-desorption isotherms, while the proper addition amount Ti helps to realize a low plateau slope as well as a high plateau pressure. Among the investigated alloys, Zr_1.05Fe_1.6Mn_0.4 shows a relatively high dehydriding pressure of 20.58 atm at 298 K, while Zr_1.05Fe_1.7Mn_0.2V_0.1 with C15 structure shows the lowest hysteresis. Overall, too much of Ti and Mn would promote the transformation of the C15 to C14 structure with large hysteresis and low plateau pressure.     

Suppressing Ion Migration across Perovskite Grain Boundaries by Polymer Additives

Passivation of organometal halide perovskites with polar molecules has been recently demonstrated to improve the photovoltaic device efficiency and stability. However, the mechanism is still elusive. Here, it is found that both polymers with large and small dipole moment of 3.7 D and 0.6 D have negligible defect passivation effect on the MAPbI₃ perovskite films as evidenced by photothermal deflection spectroscopy. The photovoltaic devices with and without the polymer additives also have comparable power conversion efficiencies around 19%. However, devices with the additives have noticeable improvement in stability under continuous light irradiation. It is found that although the initial mobile ion concentrations are comparable in both devices with and without the additives, the additives can strongly suppress the ion migration during the device operation. This contributes to the significantly enhanced electrical-field stress tolerance of the perovskite solar cells (PVSCs). The PVSCs with polymer additives can operate up to −2 V reverse voltage bias which is much larger than the breakdown voltage of −0.5 V that has been commonly observed. This study provides insight into the role of additives in perovskites and the corresponding device degradation mechanism.     

Role of Polyinosinic:Polycytidylic Acid-Induced Maternal Immune Activation and Subsequent Immune Challenge in the Behaviour and Microglial Cell Trajectory in Adult Offspring: A Study of the Neurodevelopmental Model of Schizophrenia

Multiple lines of evidence support the pathogenic role of maternal immune activation (MIA) in the occurrence of the schizophrenia-like disturbances in offspring. While in the brain the homeostatic role of neuron-microglia protein systems is well documented, the participation of the CX3CL1-CX3CR1 and CD200-CD200R dyads in the adverse impact of MIA often goes under-recognized. Therefore, in the present study, we examined the effect of MIA induced by polyinosinic:polycytidylic acid (Poly I:C) on the CX3CL1-CX3CR1 and CD200-CD200R axes, microglial trajectory (MhcII, Cd40, iNos, Il-1β, Tnf-α, Il-6, Arg1, Igf-1, Tgf-β and Il-4), and schizophrenia-like behaviour in adult male offspring of Sprague-Dawley rats. Additionally, according to the “two-hit” hypothesis of schizophrenia, we evaluated the influence of acute challenge with Poly I:C in adult prenatally MIA-exposed animals on the above parameters. In the present study, MIA evoked by Poly I:C injection in the late period of gestation led to the appearance of schizophrenia-like disturbances in adult offspring. Our results revealed the deficits manifested as a diminished number of aggressive interactions, presence of depressive-like episodes, and increase of exploratory activity, as well as a dichotomy in the sensorimotor gating in the prepulse inhibition (PPI) test expressed as two behavioural phenotypes (MIA_PPI-low and MIA_PPI-high). Furthermore, in the offspring rats subjected to a prenatal challenge (i.e., MIA) we noticed the lack of modulation of behavioural changes after the additional acute immune stimulus (Poly I:C) in adulthood. The important finding reported in this article is that MIA affects the expression and levels of the neuron-microglia proteins in the frontal cortex and hippocampus of adult offspring. We found that the changes in the CX3CL1-CX3CR1 axis could affect microglial trajectory, including decreased hippocampal mRNA level of MhcII and elevated cortical expression of Igf-1 in the MIA_PPI-high animals and/or could cause the up-regulation of an inflammatory response (Il-6, Tnf-α, iNos) after the “second hit” in both examined brain regions and, at least in part, might differentiate behavioural disturbances in adult offspring. Consequently, the future effort to identify the biological background of these interactions in the Poly I:C-induced MIA model in Sprague-Dawley rats is desirable to unequivocally clarify this issue.     

氢气在硫化钼分子簇上解离的DFT研究

A DFT study of H2 dissociation on a series of Mo x S y clusters was performed, including homolytic and heterolytic dissociation. The preference for the two pathways on these models show much difference, as the Mo coordination number increases, the homolytic dissociation becomes easier, whereas the heterolytic dissociation becomes more difficult. Furthermore, frontier orbital theory was used to analyze the dissociation mechanisms of these two pathways. It was found that the symmetry and energy gap of Mo x S y’s HOMO and H2’s LUMO are the decisive factors in H2 activation.