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11.
近年来,机器学习等人工智能技术被应用于蛋白质工程,其在蛋白质结构、功能预测、催化活性等研究中具有独特优势。在未知蛋白质结构的情况下,将蛋白质序列和功能特性与机器学习相结合,基于序列-活性关系(innovative sequence-activity relationship,ISAR)算法,将蛋白质氨基酸序列数字化,用快速傅里叶变换(fast four transform,FFT)进行预处理,再进行偏最小二乘回归建模,可在数据集较少情况下拟合得到最佳模型。通过机器学习对紫色球杆菌视紫红质(gloeobacter violaceus rhodopsin,GR)的突变体蛋白质氨基酸序列与光谱最大吸收波长进行建模,获得了最佳模型。用最佳索引LEVM760106建模得到的确定系数R2 为0.944,均方误差E为11.64。用小波变换进行的预处理,其R2 虽也约为0.944,但E大于11.64,不及FFT进行的预处理。方法较好地解决了蛋白质序列与功能特性之间的数学建模问题,在蛋白质工程中可为预测更优的突变体提供支持。 相似文献
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13.
Dong-Qing Li 《中国物理 B》2022,31(5):56106-056106
Three-dimensional (3D) TCAD simulations demonstrate that reducing the distance between the well boundary and N-channel metal-oxide semiconductor (NMOS) transistor or P-channel metal-oxide semiconductor (PMOS) transistor can mitigate the cross section of single event upset (SEU) in 14-nm complementary metal-oxide semiconductor (CMOS) bulk FinFET technology. The competition of charge collection between well boundary and sensitive nodes, the enhanced restoring currents and the change of bipolar effect are responsible for the decrease of SEU cross section. Unlike dual-interlock cell (DICE) design, this approach is more effective under heavy ion irradiation of higher LET, in the presence of enough taps to ensure the rapid recovery of well potential. Besides, the feasibility of this method and its effectiveness with feature size scaling down are discussed. 相似文献
14.
Two-stage ignition exists in the low-temperature combustion process of n-heptane and the first-stage ignition also shows a negative temperature coefficient(NTC) phenomenon. To study key reactions and understand chemical principles affecting the first-stage ignition of n-heptane, a lumped skeletal mechanism with 62 species is obtained based on the detailed NUIGMech1.0 mechanism using the directed relation graph method assisted by sensitivity analysis and isomer lumping. The lumped mechanism shows good performance on ignition delay time under wide conditions. The study revealed that the temperature after the first-stage ignition is higher and a larger amount of fuel is consumed at lower initial temperatures. The temperature at the first-stage ignition is relatively insensitive to the initial temperature. Further sensitivity analysis and reaction path analysis carried out based on the lumped mechanism show that the decomposition of RO2 to produce alkene and HO2is the most important reaction to inhibit the first-stage ignitions. The chain branching explosion closely related to the first-stage ignition will be terminated when the rate constant for the RO2 decomposition is larger than that of the isomerization of RO2 to produce QOOH. The NTC behavior as well as other characteristics of the first-stage ignition can be rationalized from the competition between these two reactions. 相似文献
15.
With the rapid development of terahertz technology, terahertz detectors are expected to play a key role in diverse areas such as homeland security and imaging, materials diagnostics, biology, medical sciences, and communication. Whereas self-powered, rapid response, and room temperature terahertz photodetectors are confronted with huge challenges. Here, we report a novel rapid response and self-powered terahertz photothermoelectronic (PTE) photodetector based on a low-dimensional material: palladium selenide (PdSe2). An order of magnitude performance enhancement was observed in photodetection based on PdSe2/graphene heterojunction that resulted from the integration of graphene and enhanced the Seebeck effect. Under 0.1-THz and 0.3-THz irradiations, the device displays a stable and repeatable photoresponse at room temperature without bias. Furthermore, rapid rise (5.0 μs) and decay (5.4 μs) times are recorded under 0.1-THz irradiation. Our results demonstrate the promising prospect of the detector based on PdSe2 in terms of air-stable, suitable sensitivity and speed, which may have great application in terahertz detection. 相似文献
16.
SongIl Ri 《Indagationes Mathematicae》2018,29(3):962-971
The aim of this paper is to present a new idea to construct the nonlinear fractal interpolation function, in which we exploit the Matkowski and the Rakotch fixed point theorems. Our technique is different from the methods presented in the previous literatures. 相似文献
17.
Ajay Gupta Fillip Kumar Sarkar Rajib Sarkar Ramen Jamatia Chang Yeon Lee Gajendra Gupta Amarta Kumar Pal 《应用有机金属化学》2020,34(9):e5782
Magnetically retrieval CuFe2O4@MIL-101(Cr) metal–organic framework was successfully prepared from easily available starting materials and characterized using various spectroscopic and analytical techniques such as powder X-ray diffraction, scanning electron microscopy, energy dispersive X-ray, transmission electron microscopy, elemental mapping, Fourier transform infrared spectroscopy, thermogravimetric analysis, X-ray photoelectron spectroscopy, Brunauer–Emmett–Teller, vibrating sample magnetometer, and inductively coupled plasma optical emission spectroscopy. The catalyst was then used in the synthesis of benzodiazepines containing a triazole moiety in water. The advantages of this protocol include high yields, reusability of the catalyst, and gram-scale synthesis. 相似文献
18.
Qi-Jun Li Ya-Jie Ren Qin Xie Min Wu Hua-Xing Feng Li-Mei Zheng Hua-Xin Zhang Jin-Qiao Long Tian-Shun Wang 《应用有机金属化学》2020,34(10):e5813
Two nickel complexes, [Ni(tpen)](ClO4)2.0.5CH3COCH3 ( 1 ) and [Ni(tpbn)](ClO4)2 ( 2 ), of tetrapyridyl ligands N,N,N′,N′-tetrakis(2-pyridyl-methyl)-1,2-ethanediamine (tpen) and N,N,N′,N′-tetrakis(2-pyridyl-methyl)-1,4-butanediamine (tpbn) were prepared and their catalysis for water oxidation reaction (WOR) studied. In 0.1 M phosphate buffer solution (PBS) of pH 8.0, complex 1 is a homogeneous molecular catalyst with an overpotential of ~440 mV and a Faradaic efficiency of 89%. At pH ≥ 9.0, complex 1 degraded gradually during the catalytic process and formed NiOx composite (nickel oxide with general formula NixOyHz) active for WOR. In contrast, complex 2 deteriorated under measured conditions (pH 8.0–12.0) and formed NiOx composite active for WOR. The NiOx composite derived from 1 in 0.1 M PBS at pH 11.0 showed an activity with an overpotential of ~500 mV, a Tafel slope of ~90 mV/decade and a Faradaic efficiency of 97%. Mechanisms were proposed for water oxidation catalyzed by 1 and 2 . This work revealed that the catalytic activity of the nickel complexes was related to the flexibility of the tetrapyridyl ligands and the adaptability of the coordination sphere of the nickel(II) center. 相似文献
19.
Umie F.M. Haziz Rosenani A. Haque Shun-Ze Zhan Hassan H. Abdallah Mohd R. Razali 《应用有机金属化学》2020,34(10):e5818
The synthesis and characterizations for a series of dinuclear gold (I)-di-NHC complexes, 1–8 through the trans-metalation method of their respective silver (I)-di-NHC complexes, i–viii are reported (where NHC = N-heterocyclic carbene). The successful complexation of a series of unusual non-symmetrical and symmetrical di-NHC ligands, 3,3'-(ethane-1,2-diyl)-1-alkylbenzimidazolium-1'-butylbenzimidazolium (with alkyl = methyl, ethyl, propyl, butyl, pentyl, hexyl, heptyl, benzyl) with the gold (I) ions are suggested by elemental analysis, Fourier transform-infrared, 1H- and 13C-NMR data. The 13C-NMR spectra of 1–8 show a singlet sharp peak in the range of 190.00–192.00 ppm, indicating the presence of a carbene carbon that bonded to the gold (I) ion. From single crystal X-ray diffraction data, the structure of complex 6 with the formula of [di-NHC-Au (I)]2·2PF6 is obtained [where NHC = 3,3'-(ethane-1,2-diyl)-1-hexylbenzimidazolium-1'-butylbenzimidazolium]. The photophysical study in solid state of 6 displays an intense photoluminescence with a strong emission maxima, λem = 480 nm, upon excitation at 340 nm at room temperature. Interestingly, the emission maximum at 77 K shows a structural character with a strong peak at 410 nm, a medium at 433 nm and a weak at 387 nm, accompanied by a tail band to about 500 nm. 相似文献
20.
Two new divalent copper (C1) and zinc (C2) chelates having the formulae [M(PIMC)2] (where M = Cu(II), Zn(II) and PIMC = Ligand [(E)-3-(((3-hydroxypyridin-2-yl)imino)methyl)-4H-chromen-4-one] were obtained and characterized by several techniques. Structures and geometries of the synthesized complexes were judged based on the results of alternative analytical and spectral tools supporting the proposed formulae. IR spectral data confirmed the coordination of the ligands to the copper and zinc centers as monobasic tridentate in the enol form. Thermal analysis, UV-Vis spectra and magnetic moment confirmed the geometry around the copper center to be tetrahedral, square pyramidal and octahedral. Study of the binding ability of the synthesized compounds with Circulating tumor DNA (CT-DNA) bas been evaluated applying UV-Vis spectral titration and viscosity measurements. The copper and zinc oxides were achieved from the copper and zinc nano-particles structures Schiff base complexes as the raw material after calcination for 5 hr at 600°C. On the other hand, synthesized of C1 and C2 NPs were used as suitable precursors to the preparation of CuO and ZnO NPs. Finally, the synthesized of the two complexes exhibited enhanced activity against the tested bacterial (Staphylococcus aureus and Escherichia Coli) and fungal strains (Candida albicans and Aspergillus fumigatus) as compared to HPIMC. Among all these synthesized compounds, C1 exhibits good cleaving ability compared to other newly synthesized C2. 相似文献