排序方式: 共有93条查询结果,搜索用时 31 毫秒
81.
Jiajun Zhou Shiying Wu Boon Giin Lee Tianwei Chen Ziqi He Yukun Lei Bencan Tang Jonathan D. Hirst 《Molecules (Basel, Switzerland)》2021,26(24)
A machine learning approach has been applied to virtual screening for lysine specific demethylase 1 (LSD1) inhibitors. LSD1 is an important anti-cancer target. Machine learning models to predict activity were constructed using Morgan molecular fingerprints. The dataset, consisting of 931 molecules with LSD1 inhibition activity, was obtained from the ChEMBL database. An evaluation of several candidate algorithms on the main dataset revealed that the support vector regressor gave the best model, with a coefficient of determination () of 0.703. Virtual screening, using this model, identified five predicted potent inhibitors from the ZINC database comprising more than 300,000 molecules. The virtual screening recovered a known inhibitor, RN1, as well as four compounds where activity against LSD1 had not previously been suggested. Thus, we performed a machine-learning-enabled virtual screening of LSD1 inhibitors using only the structural information of the molecules. 相似文献
82.
ZHANG Shuai ZHENG Ziqi ZHANG Tong FU Xue SHI Shaojia JIANG Lin YIN Hongzong 《高等学校化学研究》2018,34(4):559-563
Pyrroloindoles, as a kind of promising small-melecular hole injetion materials, have attracted wide attention. Herein, we described a simple metal-free method for the synthesis of 4,8-dihydropyrrolo[2,3-f]indole compounds through the acid-catalyzed dimerization reaction of pyrroles. The structures of target 4,8-dihydropyrrolo-[2,3-f]indoles were confirmed by NMR spectrum and X-ray single crystal diffraction. Notably, pyrrole substrates were synthesized conveniently starting from available biological dipeptides. cis-Configuration was preferred when bulky p-toluene sulfonic acid(TsOH) was employed. Excessive aicds empoyed in dimerization would lead to the formation of quantitative pyrrolium chloride intermediate, restraining further conversion to target compounds. Furthermore, the dimerization process was monitored by 1H NMR spectrum, proving that it followed a second-order kinetics, providing significant insight to the mechanism of dimerization reaction. 相似文献
83.
Ziqi Sun 《Proceedings of the American Mathematical Society》2003,131(5):1583-1590
Let be a Riemannian metric defined on a bounded domain with boundary and let be a vector field on satisfying . We show that if is a gradient field of a solution to the equation on , then both inner products and are uniquely determined by the restriction of the tensor to the gradient field , where is the Lie derivative of the metric tensor under the vector field and . This work solves a problem related to an inverse boundary value problem for nonlinear elliptic equations.
84.
A novel sintering additive based on LiNO(3) was used to overcome the drawbacks of poor sinterability and low grain boundary conductivity in BaZr(0.8)Y(0.2)O(3-δ) (BZY20) protonic conductors. The Li-additive totally evaporated during the sintering process at 1600 °C for 6 h, which led to highly dense BZY20 pellets (96.5% of the theoretical value). The proton conductivity values of BZY20 with Li sintering-aid were significantly larger than the values reported for BZY sintered with other metal oxides, due to the fast proton transport in the "clean" grain boundaries and grain interior. The total conductivity of BZY20-Li in wet Ar was 4.45 × 10(-3) S cm(-1) at 600 °C. Based on the improved sinterability, anode-supported fuel cells with 25 μm-thick BZY20-Li electrolyte membranes were fabricated by a co-firing technique. The peak power density obtained at 700 °C for a BZY-Ni/BZY20-Li/La(0.6)Sr(0.4)Co(0.2)Fe(0.8)O(3-δ) (LSCF)-BZY cell was 53 mW cm(-2), which is significantly larger than the values reported for fuel cells using electrolytes made of BZY sintered with the addition of ZnO and CuO, confirming the advantage of using Li as a sintering aid. 相似文献
85.
随着世界老年人口的急速增长,阿尔茨海默病发病人数也逐年增多,已成为继心脑血管疾病和恶性肿瘤之后威胁人类健康的“第三大杀手”。疾病的诊断和治疗同等重要,阿尔茨海默病诊断通常依靠典型的临床特征、神经影像技术以及检测疾病相关的生物标志物等。近些年来蛋白质组学和质谱技术迅速发展,可以利用这些技术寻找到与疾病相关的特异性的蛋白质分子作为早期诊断的生物标志物。本文就此进行了综述,主要包括基于蛋白质组学的诊断标志物的筛选和基于质谱检测的色谱技术在阿尔茨海默病诊断中的应用,引用文献34篇。 相似文献
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87.
Chunhong Qi Haoyu Yang Ziqi Sun Haifeng Wang Na Xu Guihua Zhu Lianjun Wang Wan Jiang Xiqian Yu Xiaopeng Li Qi Xiao Pengpeng Qiu Wei Luo 《Angewandte Chemie (International ed. in English)》2023,62(39):e202308344
The atom-cluster interaction has recently been exploited as an effective way to increase the performance of metal-nitrogen-carbon catalysts for oxygen reduction reaction (ORR). However, the rational design of such catalysts and understanding their structure-property correlations remain a great challenge. Herein, we demonstrate that the introduction of adjacent metal (M)−N4 single atoms (SAs) could significantly improve the ORR performance of a well-screened Fe atomic cluster (AC) catalyst by combining density functional theory (DFT) calculations and experimental analysis. The DFT studies suggest that the Cu−N4 SAs act as a modulator to assist the O2 adsorption and cleavage of O−O bond on the Fe AC active center, as well as optimize the release of OH* intermediates to accelerate the whole ORR kinetic. The depositing of Fe AC with Cu−N4 SAs on nitrogen doped mesoporous carbon nanosheet are then constructed through a universal interfacial monomicelles assembly strategy. Consistent with theoretical predictions, the resultant catalyst exhibits an outstanding ORR performance with a half-wave potential of 0.92 eV in alkali and 0.80 eV in acid, as well as a high power density of 214.8 mW cm−2 in zinc air battery. This work provides a novel strategy for precisely tuning the atomically dispersed poly-metallic centers for electrocatalysis. 相似文献
88.
Han Zhang Dr. Ziqi Zeng Fenfen Ma Qiang Wu Xinlan Wang Prof. Shijie Cheng Prof. Jia Xie 《Angewandte Chemie (International ed. in English)》2023,62(21):e202300771
While recent work demonstrates the advantages of weakly solvating solvents in enhancing the cyclability of LMBs, both new designs and design strategies for high performance weakly solvating solvent, especially physicochemical properties, are still lacking. Here, we propose a molecular design to tune the solvating power and physicochemical properties of non-fluorinated ether solvent. The resulting cyclopentylmethyl ether (CPME) have a weak solvating power and wide liquid-phase temperature range. By optimizing the salt concentration, the CE is further promoted to 99.4 %. Besides, the improved electrochemical performance of Li−S battery in CPME-based electrolytes is obtained at −20 °C. The Li||LFP (17.6 mg cm−2) battery with developed electrolyte maintains >90 % of the original capacity over 400 cycles. Our design concept for solvent molecule provides a promising pathway to non-fluorinated electrolytes with weakly solvating power and wide temperature window for high-energy-density LMBs. 相似文献
89.
Yuanke Wu Ziqi Zeng Sheng Lei Mengchuang Liu Wei Zhong Mingsheng Qin Prof. Shijie Cheng Prof. Jia Xie 《Angewandte Chemie (International ed. in English)》2023,62(10):e202217774
The self-exothermic in early stage of thermal runaway (TR) is blasting-fuse for Li-ion battery safety issues. The exothermic reaction between lithiated graphite (LiCx) and electrolyte accounts for onset of this behavior. However, preventing the deleterious reaction still encounters hurdles. Here, we manage to inhibit this reaction by passivating LiCx in real time via targeted repair of SEI. It is shown that 1,3,5-trimethyl-1,3,5-tris(3,3,3-trifluoropropyl)cyclotrisiloxane (D3F) can be triggered by LiCx to undergo ring-opening polymerization at elevated temperature, so as to targeted repair of fractured SEI. Due to the high thermal stability of polymerized D3F, exothermic reaction between LiCx and electrolyte is inhibited. As a result, the self-exothermic and TR trigger temperatures of pouch cell are increased from 159.6 and 194.2 °C to 300.5 and 329.7 °C. This work opens up a new avenue for designing functional additives to block initial exothermal reaction and inhibit TR in early stage. 相似文献
90.
舰船板架结构加强筋对于弹体侵彻着角与攻角变化有较大影响,而目前对此尚无理论模型。本文开展板架加强筋对弹体攻角变化的理论研究。针对刚性球头弹体侵彻舰船板架结构加强筋问题,将加强筋简化为刚塑性梁模型,建立了侵彻过程力学模型,给出了弹体剩余速度、着角和攻角变化的求解公式。公式表明弹体攻角与着角的变化与弹体初始速度、初始着角、初始攻角以及加强筋极限弯矩有关。通过编程求解理论公式,发现初始着角对于侵彻结束攻角和着角变化的影响大于初始攻角;初始着角超过某一值后,攻角改变会急剧增大,而当初始着角超过另一极限值后会发生弹体跳飞;初始速度越高,弹体侵彻结束后着角和攻角变化越小;加强筋的极限弯矩对弹体攻角改变有较大影响。 相似文献