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1.
Dr. Laurent David Dr. Mark Wenlock Dr. Patrick Barton Dr. Andreas Ritzén 《ChemMedChem》2021,16(17):2669-2685
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 Å2 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 Poct-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. 相似文献
2.
Tracking-by-detection (TBD) is a significant framework for visual object tracking. However, current trackers are usually updated online based on random sampling with a probability distribution. The performance of the learning-based TBD trackers is limited by the lack of discriminative features, especially when the background is full of semantic distractors. We propose an attention-driven data augmentation method, in which a residual attention mechanism is integrated into the TBD tracking network as supplementary references to identify discriminative image features. A mask generating network is used to simulate changes in target appearances to obtain positive samples, where attention information and image features are combined to identify discriminative features. In addition, we propose a method for mining hard negative samples, which searches for semantic distractors with the response of the attention module. The experiments on the OTB2015, UAV123, and LaSOT benchmarks show that this method achieves competitive performance in terms of accuracy and robustness. 相似文献
3.
Xiaojun Chen Hongyang Liu Dechao Hu Huaqing Liu Wenshi Ma 《Ceramics International》2021,47(17):23749-23761
With the blossom of information industry, electromagnetic wave technology shows increasingly potential in many fields. Nevertheless, the trouble caused by electromagnetic waves has also drawn extensive attention. For instance, electromagnetic pollution can threaten information safety in vital fields and the normal function of delicate electronic devices. Consequently, electromagnetic pollution and interference become an urgent issue that needs to be addressed. Carbon nanotubes (CNTs) have become a potential candidate to deal with these problems due to many advantages, such as high dielectric loss, remarkable thermodynamic stability, and low density. With the appearance of climbing demands, however, the carbon nanotubes combining various composites have shown greater prospects than the single CNTs in microwave absorbing materials. In this short review, recent advances in CNTs-based microwave absorbing materials were comprehensively discussed. Typically, we introduced the electromagnetic wave absorption mechanism of CNTs-based microwave absorbing materials and generalized the development of CNTs-based microwave absorbers, including CNTs-based magnetic metal composites, CNTs-based ferrite composites, and CNTs-based polymer composites. Ultimately, the growing trend and bottleneck of CNTs-based composites for microwave absorption were analyzed to provide some available ideas to more scientific workers. 相似文献
4.
Since the discovery in 1922 of 2,2-diphenyl-1-(2,4,6-trinitrophenyl) hydrazyl stable free radical (DPPH·), the chemistry of such open-shell compounds has developed continuously, allowing for both theoretical and practical advances in the free radical chemistry area. This review presents the important, general and modern aspects of the chemistry of hydrazyl free radicals and the science behind it. 相似文献
5.
Optimization of room-temperature TCR of polycrystalline La0.9-xSrxK0.1MnO3 ceramics by Sr adjustment
Hongjiang Li Kaili Chu Xingrui Pu Xiaohan Yu Xiaoli Guan Shuaizhao Jin Xiang Liu 《Ceramics International》2021,47(1):94-101
High-density La0.9-xSrxK0.1MnO3 ceramics (LSKMO, A-site = La, Sr and K, 0 ≤ x ≤ 0.25) are successfully fabricated by using facile sol-gel method. Electrical properties are performed by using combination of phenomenological percolation (PP) model, double exchange (DE) mechanism, and Jahn-Teller (JT) effect. Moreover, X-ray diffraction and scanning electron microscopy are employed to analyze the structure and morphology of LSKMO ceramics. Valence states and ionic stoichiometry are assessed by using X-ray photoemission spectrometry. Results reveal that Sr2+ ions, substituting La3+ ions, significantly influenced DE mechanism and JT effect. In addition, Sr-doping plays essential role in improving electrical properties of LSKMO ceramics. At optimal doping content of x = 0.09, peak temperature coefficient of resistance (TCR) of the resistivity is found to be 11.56% K?1 at 297.15 K, which is optimal TCR for A-site K-occupied perovskite manganese oxides. These results confirm that polycrystalline LSKMO ceramics render high room-temperature TCR values due to Sr-doping. 相似文献
6.
Reliable joints of Ti3SiC2 ceramic and TC11 alloy were diffusion bonded with a 50 μm thick Cu interlayer. The typical interfacial structure of the diffusion boned joint, which was dependent on the interdiffusion and chemical reactions between Al, Si and Ti atoms from the base materials and Cu interlayer, was TC11/α-Ti + β-Ti + Ti2Cu + TiCu/Ti5Si4 + TiSiCu/Cu(s, s)/Ti3SiC2. The influence of bonding temperature and time on the interfacial structure and mechanical properties of Ti3SiC2/Cu/TC11 joint was analyzed. With the increase of bonding temperature and time, the joint shear strength was gradually increased due to enhanced atomic diffusion. However, the thickness of Ti5Si4 and TiSiCu layers with high microhardness increased for a long holding time, resulting in the reduction of bonding strength. The maximum shear strength of 251 ± 6 MPa was obtained for the joint diffusion bonded at 850 °C for 60 min, and fracture primarily occurred at the diffusion layer adjacent to the Ti3SiC2 substrate. This work provided an economical and convenient solution for broadening the engineering application of Ti3SiC2 ceramic. 相似文献
7.
《中国有色金属学会会刊》2021,31(10):3063-3074
The transient liquid phase (TLP) bonding of CoCuFeMnNi high entropy alloy (HEA) was studied. The TLP bonding was performed using AWS BNi-2 interlayer at 1050 °C with the TLP bonding time of 20, 60, 180 and 240 min. The effect of bonding time on the joint microstructure was characterized by SEM and EDS. Microstructural results confirmed that complete isothermal solidification occurred approximately at 240 min of bonding time. For samples bonded at 20, 60 and 180 min, athermal solidification zone was formed in the bonding area which included Cr-rich boride and Mn3Si intermetallic compound. For all samples, the γ solid solution was formed in the isothermal solidification zone of the bonding zone. To evaluate the effect of TLP bonding time on mechanical properties of joints, the shear strength and micro-hardness of joints were measured. The results indicated a decrement of micro-hardness in the bonding zone and an increment of micro-hardness in the adjacent zone of joints. The minimum and maximum values of shear strength were 100 and 180 MPa for joints with the bonding time of 20 and 240 min, respectively. 相似文献
8.
Shunda Zhan Bangyan Dong Hongqiang Wang Yonghua Zhao 《Journal of the European Ceramic Society》2021,41(10):5075-5087
Bulk micromachining of single-crystal SiC has been challenging due to its extreme stability both mechanically and chemically. To address this issue, a novel tool-based electrolytic plasma etching method is proposed, with which micropatterns and micro-holes are fabricated in SiC in a hydrofluoric acid-free aqueous solution with no need for masks. The material removal is the result of the combined effects of electrolytic plasma chemistry and physics. The chemistry refers to the reaction of Si with hydroxyl radical to form various SiOx and with H to form silanes, and the reactions of C to form volatile carbon oxides or hydrocarbons, all of which are accomplished and enhanced under the electrolytic plasma atmosphere. Besides, the local high temperature of plasma thermally promotes the evaporation or dissolution of SiO2 in NaOH solution. The tool-based electrolytic plasma etching method provides alternative approaches for the fabrication of SiC-based MEMS and devices. 相似文献
9.
引入句法依存信息到原方面术语,提出一种新的方面术语表示方法,利用Glove词向量表示单词以及单词与单词之间的依存关系,构造出包含句法依存信息的依存关系邻接矩阵和依存关系表示矩阵,利用图卷积神经网络和多头注意力机制将句法依存信息融入到方面术语中,使得方面术语表达与上下文结构高度相关。将改进后的方面词术语表示替换到现有模型后,模型泛化能力得到有效提升。对比试验和分析结果表明:该方法具有有效性和泛化性。 相似文献
10.