Markov State Models and Molecular Dynamics Simulations Provide Understanding of the Nucleotide-Dependent Dimerization-Based Activation of LRRK2 ROC Domain

Mutations in leucine-rich repeat kinase 2 (LRRK2) are recognized as the most frequent cause of Parkinson’s disease (PD). As a multidomain ROCO protein, LRRK2 is characterized by the presence of both a Ras-of-complex (ROC) GTPase domain and a kinase domain connected through the C-terminal of an ROC domain (COR). The bienzymatic ROC–COR–kinase catalytic triad indicated the potential role of GTPase domain in regulating kinase activity. However, as a functional GTPase, the detailed intrinsic regulation of the ROC activation cycle remains poorly understood. Here, combining extensive molecular dynamics simulations and Markov state models, we disclosed the dynamic structural rearrangement of ROC’s homodimer during nucleotide turnover. Our study revealed the coupling between dimerization extent and nucleotide-binding state, indicating a nucleotide-dependent dimerization-based activation scheme adopted by ROC GTPase. Furthermore, inspired by the well-known R1441C/G/H PD-relevant mutations within the ROC domain, we illuminated the potential allosteric molecular mechanism for its pathogenetic effects through enabling faster interconversion between inactive and active states, thus trapping ROC in a prolonged activated state, while the implicated allostery could provide further guidance for identification of regulatory allosteric pockets on the ROC complex. Our investigations illuminated the thermodynamics and kinetics of ROC homodimer during nucleotide-dependent activation for the first time and provided guidance for further exploiting ROC as therapeutic targets for controlling LRRK2 functionality in PD treatment.     

Density and impurity profile behaviours in HL-2A tokamak with different gas fuelling methods

The electron density profile peaking and the impurity accumulation in the HL-2A tokamak plasma are observed when three kinds of fuelling methods are separately used at different fuelling particle locations. The density profile becomes more peaked when the line-averaged electron density approaches the Greenwald density limit n_G and, consequently, impurity accumulation is often observed. A linear increase regime in the density range n_e< 0.6n_G and a saturation regime in n_e > 0.6n_G are obtained. There is no significant difference in achieved density peaking factor f_ne between the supersonic molecular beam injection (SMBI) and gas puffing into the plasma main chamber. However, the achieved f_ne is relatively low, in particular, in the case of density below 0.7n_G, when the working gas is puffed into the divertor chamber. A discharge with a density as high as 1.2n_G, i.e. n_e = 1.2n_G, can be achieved by SMBI just after siliconization as a wall conditioning. The metallic impurities, such as iron and chromium, also increase remarkably when the impurity accumulation happens. The mechanism behind the density peaking and impurity accumulation is studied by investigating both the density peaking factor versus the effective collisionality and the radiation peaking versus density peaking.     

Topological aspect of Chern--Simons p-branes

By generalizing the topological current of Abelian Chern--Simons (CS) vortices, we present a topological tensor current of CS p-branes based on the \phi -mapping topological current theory. It is revealed that CS p-branes are located at the isolated zeros of the vector field \phi(x), and the topological structure of CS p-branes is characterized by the winding number of the \phi-mappings. Furthermore, the Nambu--Goto action and the equation of motion for multi CS p-branes are obtained.     

A Fast Approach to Removing Muscle Artifacts for EEG with Signal Serialization Based Ensemble Empirical Mode Decomposition

An electroencephalogram (EEG) is an electrophysiological signal reflecting the functional state of the brain. As the control signal of the brain–computer interface (BCI), EEG may build a bridge between humans and computers to improve the life quality for patients with movement disorders. The collected EEG signals are extremely susceptible to the contamination of electromyography (EMG) artifacts, affecting their original characteristics. Therefore, EEG denoising is an essential preprocessing step in any BCI system. Previous studies have confirmed that the combination of ensemble empirical mode decomposition (EEMD) and canonical correlation analysis (CCA) can effectively suppress EMG artifacts. However, the time-consuming iterative process of EEMD may limit the application of the EEMD-CCA method in real-time monitoring of BCI. Compared with the existing EEMD, the recently proposed signal serialization based EEMD (sEEMD) is a good choice to provide effective signal analysis and fast mode decomposition. In this study, an EMG denoising method based on sEEMD and CCA is discussed. All of the analyses are carried out on semi-simulated data. The results show that, in terms of frequency and amplitude, the intrinsic mode functions (IMFs) decomposed by sEEMD are consistent with the IMFs obtained by EEMD. There is no significant difference in the ability to separate EMG artifacts from EEG signals between the sEEMD-CCA method and the EEMD-CCA method (p > 0.05). Even in the case of heavy contamination (signal-to-noise ratio is less than 2 dB), the relative root mean squared error is about 0.3, and the average correlation coefficient remains above 0.9. The running speed of the sEEMD-CCA method to remove EMG artifacts is significantly improved in comparison with that of EEMD-CCA method (p < 0.05). The running time of the sEEMD-CCA method for three lengths of semi-simulated data is shortened by more than 50%. This indicates that sEEMD-CCA is a promising tool for EMG artifact removal in real-time BCI systems.     

Ni nanoparticles encapsulated within H-type ZSM-5 crystals for upgrading palmitic acid to diesel-like fuels

Meso-Ni@HZSM-5 bi-functional catalysts were successfully post-encapsulated with about 3–7 nm Ni nanoparticles within HZSM-5 crystals,which exhibited significantly efficient conversion activity (67.4g[palmitic acid]g[Ni]^-1h^-1) of palmitic acid and 100%selectivity of hydrocarbons with the outstanding stability during recycling application,compared to the impregnated Ni/HZSM-5 catalyst (14.0 g[palmitic acid]g[Ni]^-1h^-1).     

傅里叶变换红外光谱用于胃镜样品的检测

应用傅里叶变换红外光谱(FTIR) 法对184例不同病理状态的胃镜下活检组织样品进行检测和分析,结果表明,慢性浅表性胃炎的基本谱图特征包括：较强的酰胺Ⅱ带;1 460 cm-1处的峰强高于1 400 cm-1处的峰强。典型的胃癌组织的谱图特征包括：较低的酰胺Ⅱ带;1 460 cm-1处的峰强低于1 400 cm-1处的峰强;1 300 cm-1的峰强明显增加。慢性萎缩性胃炎呈现出部分胃癌的光谱特征。这一结果表明,应用FTIR可以对胃镜下活检的小块组织进行鉴别诊断。     

Modulational instability of ion—acoustic waves in a warm plasma

Using the standard reductive perturbation technique,a nonlinear Schroedinger equation is derived to study the modulational instability of finite-amplitude ion-acoustic waves in a non-magnetized warm plasma.It is found that the inclusion of ion temperature in the equation modifies the nature of the ion-acoustic wave stability and the soliton stuctures.The effects of ion plasma temperature on the modulational stability and ion-acoustic wave properties are inestigated in detail.     

Dichloro(2,2′‐diamino‐4,4′‐bi‐1,3‐thiazole‐N3,N3′)copper(II)

The title complex, [CuCl₂(C₆H₆N₄S₂)], has a flattened tetrahedral coordination. The Cu^II atom is located on a twofold rotation axis and is coordinated by two N atoms from a chelating 2,2′‐di­amino‐4,4′‐bi‐1,3‐thia­zole ligand and by two Cl atoms. Intramolecular hydrogen bonding exists between the amino groups of the 2,2′‐di­amino‐4,4′‐bi‐1,3‐thia­zole ligand and the Cl atoms. The intermolecular separation of 3.425 (1) Å between parallel bi­thia­zole rings suggests there is a π–π interaction between them.     

前馈PMD补偿实验中从偏振度椭球获得差分群时延的研究

运用偏振度(DOP)椭球法从实验的有限样点数据中获得了差分群时延和偏振主态方向,这为前馈补偿实验提供了最关键的技术因素.在实验中获得了偏振主态方向和DGD,而且当DGD较小时,从实验所获得的DGD值与理论模拟的变化趋势基本一致.结果表明当DGD较小时,可以用偏振度椭球法从实验上得到正确的DGD和偏振主态方向.     

Structural and Electrical Properties of Be_xZn_(1-x)O Alloys under High Pressure

We conduct extensive research into the structures of Be_xZn_1-xOO ternary alloys in a pressure range of 0-60GPa,using the ab initio total energy evolutionary algorithm and total energy calculations,finding several metastable structures.Our pressure-composition phase diagram is constructed using the enthalpy results.In addition,we calculate the electronic structures of the Be_xZn_1-xOO structures and investigate the bandgap values at varying pressures and Be content.The calculated results show that the bandgap of the Be_xZn_1-xOO ternary alloys increases with an increase in Be content at the same pressure.Moreover,the bandgap of the Be_xZn_1-xOO ternary alloys increases with the increasing pressure with fixed Be content.At the same Be content,the formation enthalpy of the Be_xZn_1-xOO ternary alloys first decreases,then increases with the increasing pressure.