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981.
文章主要介绍几种蛋白质空间结构的实验测定方法,在现代生物学研究中,最常用的方法包括X射线晶体学、二维核磁共振(2D-NMR)和低温冷冻电镜,近几年发展起来的单分子技术在生物大分子动态结构的研究中应用越来越多,这些方法都有它们特定的时间和空间分辨率,所测定的结构及其动力学受环境热运动涨落的影响也非常不同,文章对这些问题作了较详细的分析,在蛋白质结构的理论方法方面,介绍了一个新的折叠理论及其与现有折叠模型的关系.讨论了模拟计算在研究蛋白质构象变化和动力学方面的应用,同时强调了分子动力学和蒙特卡罗方法.指出粗粒化模型是研究的热点之一,对生物学中经常遇到的多长度多时问尺度问题提供了一个可行的解决方案。 相似文献
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984.
采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法, 通过自旋极化的广义梯度近似(GGA)电子结构计算对梯形化合物NaV2O4F进行了研究. 考虑了四种假想的自旋有序态, 计算结果表明该化合物的磁基态具有二维反铁磁(AFM)结构, 即沿梯阶和梯腿方向都表现为AFM作用. 能带结构显示NaV2O4F为绝缘体材料, 带隙约为1.0 eV. 方锥体中的晶体场劈裂使得VO4F方锥体中的 V4+(3d1)离子的未配对电子填充dxy轨道. 电负性极强的F离子使得梯阶上的共价性减弱,并导致梯阶上的交换作用减弱. 采用Noodleman的对称性破缺方法由Ising模型拟合出的自旋交换耦合常数表明NaV2O4F的梯间还存在强度与梯阶的AFM作用相当的铁磁(FM)相互作用, 说明该梯形化合物很可能不是一种自旋梯材料. 相似文献
985.
Teng‐Shuo Zhang Rui Du Yan‐Yin Zhao Jia‐Dan Xue Hui‐Gang Wang Xuming Zheng 《Journal of Raman spectroscopy : JRS》2016,47(3):299-309
The B‐band resonance Raman spectra of 2(1H)‐pyridinone (NHP) in water and acetonitrile were obtained, and their intensity patterns were found to be significantly different. To explore the underlying excited state tautomeric reaction mechanisms of NHP in water and acetonitrile, the vibrational analysis was carried out for NHP, 2(1D)‐pyridinone (NDP), NHP–(H2O)n (n = 1, 2) clusters, and NDP–(D2O)n (n = 1, 2) clusters on the basis of the FT‐Raman experiments, the B3LYP/6‐311++G(d,p) computations using PCM solvent model, and the normal mode analysis. Good agreements between experimental and theoretically predicted frequencies and intensities in different surrounding environments enabled reliable assignments of Raman bands in both the FT‐Raman and the resonance Raman spectra. The results indicated that most of the B‐band resonance Raman spectra in H2O was assignable to the fundamental, overtones, and combination bands of about ten vibration modes of ring‐type NHP–(H2O)2 cluster, while most of the B‐band resonance Raman spectra in CH3CN was assigned to the fundamental, overtones, and combination bands of about eight vibration modes of linear‐type NHP–CH3CN. The solvent effect of the excited state enol‐keto tautomeric reaction mechanisms was explored on the basis of the significant difference in the short‐time structural dynamics of NHP in H2O and CH3CN. The inter‐molecular and intra‐molecular ESPT reaction mechanisms were proposed respectively to explain the Franck–Condon region structural dynamics of NHP in H2O and CH3CN.Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
986.
Ruopeng Li Qiang Peng Bing Han Yuanyu Ke Xin Wang Xubing Lu Xueyuan Wu Jiantao Kong Zhifeng Ren Eser Metin Akinoglu Michael Giersig Guofu Zhou Jun‐Ming Liu Krzysztof Kempa Jinwei Gao 《Laser \u0026amp; Photonics Reviews》2016,10(3):465-472
We demonstrate a high optoelectronic performance and application potential of our random network, with subwavelength diameter, ultralong, and high‐quality silver nanowires, stabilized on a substrate with a UV binder. Our networks show very good optoelectronic properties, with the single best figure of merit of ∼1686, and excellent stability under harsh mechanical strain, as well as thermal, and chemical challenge. Our network transparency strongly exceeds the simple shading limit. We show that this transmission enhancement is due to plasmonic refraction, which in an effective medium picture involves localized plasmons, and identify the inhomogeneous broadening as the key factor in promoting this mechanism. Such networks could become a basis for a next generation of ultrahigh‐performance transparent conductors.
987.
Christian Krnkel Daniel‐Timo Marzahl Francesca Moglia Günter Huber Philip Werner Metz 《Laser \u0026amp; Photonics Reviews》2016,10(4):548-568
The rise of semiconductor‐based pump sources such as InxGa1‐xN‐laser diodes or frequency‐doubled optically pumped semiconductor lasers with emission wavelengths in the blue encourages a revisitation of the rare‐earth ions Pr3+, Sm3+, Tb3+, Dy3+, Ho3+ and Er3+ with respect to their properties as active ions in crystalline solid‐state laser materials with direct emission in the visible spectral range. Nowadays, some of these blue‐pumped visible lasers compete with Nd3+‐lasers in terms of efficiency and direct lasing at various colors from the cyan‐blue to the deep red can be addressed in very simple and compact laser setups. This paper highlights the spectroscopic properties of suitable rare‐earth ions for visible lasing and reviews the latest progress in the field of blue‐pumped visible rare‐earth doped solid‐state lasers.
988.
Changjun Min Jinpeng Liu Ting Lei Guangyuan Si Zhenwei Xie Jiao Lin Luping Du Xiaocong Yuan 《Laser \u0026amp; Photonics Reviews》2016,10(6):978-985
Traditional detour‐phase hologram is a powerful optical device for manipulating phase and amplitude of light, but it is usually not sensitive to the polarization of light. By introducing the light‐metasurface interaction mechanism to the traditional detour phase hologram, we design a novel plasmonic nano‐slits assisted polarization selective detour phase meta‐hologram, which has attractive advantages of polarization multiplexing ability, broadband response, and ultra‐compact size. The meta‐hologram relies on the dislocations of plasmonic slits to achieve arbitrary phase distributions, showing strong polarization selectivity to incident light due to the plasmonic response of deep‐subwavelength slits. To verify its polarization sensitive and broadband responses, we experimentally demonstrate two holographic patterns of an optical vortex and an Airy beam at p‐ and s‐polarized light with wavelengths of 532nm, 633nm and 780nm, respectively. Furthermore, we realize an application example of the meta‐hologram as a polarization multiplexed photonic device for multi‐channel optical angular momentum (OAM) generation and detection. Such meta‐holograms could find widespread applications in photonics, such as chip‐level beam shaping and high‐capacity OAM communication.
989.
In this paper, a new type of resonant Brewster filters (RBF) with surface relief structure for the multiple channels is first presented by using the rigorous coupled-wave analysis and the S-matrix method. By tuning the depth of homogeneous layer which is under the surface relief structure, the multiple channels phenomenon is obtained. Long range, extremely low sidebands and multiple channels are found when the RBF with surface relief structure is illuminated with Transverse Magnetic incident polarization light near the Brewster angle calculated with the effective media theory of sub wavelength grating. Moreover, the wavelengths of RBF with surface relief structure can be easily shifted by changing the depth of homogeneous layer while its optical properties such as low sideband reflection and narrow band are not spoiled when the depth is changed. Furthermore, the variation of the grating thickness does not effectively change the resonant wavelength of RBF, but have a remarkable effect on its line width, which is very useful for designing such filters with different line widths at desired wavelength. 相似文献
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