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81.
Protein environmental effects on iron‐sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres 下载免费PDF全文
The structural properties and reactivity of iron‐sulfur proteins are greatly affected by interactions between the prosthetic groups and the surrounding amino acid residues. Thus, quantum chemical investigations of the structure and properties of protein‐bound iron‐sulfur clusters can be severely limited by truncation of computational models. The aim of this study was to identify, a priori, significant interactions that must be included in a quantum chemical model. Using the [2Fe‐2S] accessory cluster of the FeFe‐hydrogenase as a demonstrative example with rich electronic structural features, the electrostatic and covalent effects of the surrounding side chains, charged groups, and backbone moieties were systematically mapped through density functional theoretical calculations. Electron affinities, spin density differences, and delocalization indexes from the quantum theory of atoms in molecules were used to evaluate the importance of each interaction. Case studies for hydrogen bonding and charged side‐chain interactions were used to develop selection rules regarding the significance of a given protein environmental effect. A set of general rules is proposed for constructing quantum chemical models for iron‐sulfur active sites that capture all significant interactions from the protein environment. This methodology was applied to our previously used models in galactose oxidase and the 6Fe‐cluster of FeFe‐hydrogenase. © 2016 Wiley Periodicals, Inc. 相似文献
82.
The microstructures of slowly solidified Cu-Ti-Zr-Ni bulk amorphous alloy were identified by X-ray diffractometry (XRD) and transmission electron microscope (TEM). XRD and TEM examinations show that the deep eutectic structures of the tested alloy consist of CuTi2-Cu10Zr7、Cu3Ti-CuZr、Cu3Ti-Cu10Zr7-CuZr low-order eutectics. Moreover, short-range ordering clusters in the melt with configuration similar to that of Cu10Zr7 compound may contribute to the glass forming ability of bulk amorphous Cu-Ti-Zr-Ni alloy. 相似文献
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Dr. Qi Wei Jia‐Jia Wang Dr. Chao He Prof. Dr. Jian‐Wen Cheng Prof. Dr. Guo‐Yu Yang 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(31):10759-10762
A new borate LiBa3(OH)[B9O16][B(OH)4], which combines the uniform porosity of open‐frameworks with the extraordinary NLO properties of borates, has been obtained under hydrothermal conditions by using mixed lithium and barium ions as templates. The framework displays an acs‐type net with large 21‐ring channels. The second harmonic generation (SHG) measurement shows that it is a type I phase‐matchable material with a strong SHG signal intensity about 3.1 times that of KDP (KH2PO4). UV/Vis–NIR diffuse reflectance analysis indicates that the compound has a wide transparency range with the short‐wavelength absorption edge below 200 nm. These characteristics reveal that the compound is a promising deep‐UV nonlinear optical material. 相似文献
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用激光溅射 分子束技术研究了气相中Ni的等离子体与甲醇分子团簇的反应 .观察到Ni+ (CH3 OH) n、NiO+ (CH3 OH) n、H+ (CH3 OH) n、H3 O+ (CH3 OH) n 四个种类的团簇正离子和CH3 O-(CH3 OH) n(n≤ 2 5 )一种团簇负离子 .详细考察了激光烧蚀等离子体作用于脉冲分子束的不同位置时 ,对团簇产物种类和团簇尺寸大小的影响 .发现NiO+ (CH3 OH) n 是由Ni+ (CH3 OH) n 团簇内的脱甲烷反应生成的 ,而H+ (CH3 OH) n、H3 O+ (CH3 OH) n主要是激光等离子体中的电子与甲醇团簇碰撞电离产生的 相似文献
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The structures of Ga_3N, GaN_3, Ga_3N_2 and Ga_2N_3 clusters are studied using the full-potential linear-muffin-tin-orbital molecular dynamics (FP-LMTO MD) method. Four structures for Ga_3 N, five structures for GaN_3, nine structures for Ga_3N_2 and nine structures for Ga_2N_3 have been obtained. The most stable structures of these clusters are planar ones. A strong dominance of the N--N bond over the Ga--N and Ga--Ga bonds appears to control the structural skeletons, supporting the previous result obtained by Kandalam and co-workers. The most stable structures of these small GaN clusters displayed semiconductor-like properties through the calculation of the HOMO-LUMO gaps. 相似文献
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Molecular dynamics simulations have been carried out for small water clusters (N=16, 32, 64) in a d.c. electric field at T=200 K. It was shown that for relatively weak fields, there was a significant decrease of reorientational and structural relaxation times for all cluster sizes examined. Regarding the molecular reorientational motions, in the strong field regime, a decoupling of tumbling and spinning librations was observed. Reorientational relaxation times of the dipole and
vector joining the two hydrogen atoms were found to follow different relaxation laws, with the former decreasing and the latter increasing with electric field increase. These trends were qualitatively explained by invoking the Debye model with field-dependent friction for dipole librations and the symmetric double-well for spinning rotations on a plane perpendicular to the field axis. Finally, the interdependence of the reorientation on the translational modes of the cluster was indicated, with the translationally slow molecules being rotationally slow as well and vice versa. 相似文献
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