An empirical molecular docking study of a di-iron binding protein with iron ions

Various molecular docking software packages are available for modeling interactions between small molecules and proteins.However,there have been few reports of modeling the interactions between metal ions and metalloproteins.In this study,the AutoDock package was employed to example docking into a di-iron binding protein,bacterioferritin.Each binding site of this protein was tested for docking with iron ions.Blind docking experiments showed that all docking conformations converged into two clusters,one for internal iron binding in sites within the metalloprotein and the other for external iron binding on the protein surface.Local docking experiments showed that there were significant differences between two internal iron binding sites.Docking at one site gave a reasonable root-mean-square deviation(RMSD) distribution with relatively low binding energy.Analysis of the binding mode quality for this site revealed that more than half of the docking conformations were categorized as having good binding geometry,while no good conformations were found for the other site.Further investigations indicated that coordinating water molecules contributed to the stability of binding geometries.This study provides an empirical approach towards the study of molecular docking in metalloproteins.     

Study of diffusion mobilities of Nb and Zr in bcc Nb–Zr alloys

On the basis of the available thermodynamic parameters, the atomic mobilities of Nb and Zr in bcc Nb–Zr alloys are critically assessed as functions of temperatures and compositions by the CALPHAD method, where self-diffusion coefficients, impurity diffusion coefficients, tracer diffusion coefficients, interdiffusion coefficients and concentration curves are simultaneously optimized. Comparisons between the calculated and experimentally measured diffusion coefficients are made, where good agreement is evident. In addition, the obtained mobility parameters can reproduce a reasonable concentration profile for the Nb/Zr diffusion couple annealed at 1868 K for 5400 s.     

虚拟人运动中受扰的平衡保持算法

为了更加真实且实时地模拟运动中虚拟人恢复平衡的反应动作,提出一种针对受到外界作用力扰动的虚拟人平衡保持算法.首先通过虚拟人质心位移和速度来判断平衡性;然后借助生物力学的研究成果设计了具有人体特性的虚拟人运动受扰后的平衡保持方法,并用动力学进行模拟,驱动虚拟人完成平衡恢复.实验结果表明:该算法计算效率高,符合人体的生物力学特性,并且具有良好的交互性与较好的视觉效果,适用于虚拟人动画合成.     

The optimized copyright protection system with genetic watermarking

Applications for robust watermarking is one of the major branches in digital rights management (DRM) systems and related researches. Based on existing experiences to evaluate the applicability of robust watermarking, it is generally agreed that three parameters or requirements, including the quality of watermarked contents, the survivability of extracted watermark after deliberate or unintentional attacks, and the number of bits embedded, need to be considered. However, performances relating to these three parameters conflict with each other, and the trade off must be searched for. In this paper, we take all the three requirements into consideration, and add the flexibility to meet the specific design in implementation. With the aid of genetic algorithm, we design an applicable system that would obtain the good quality, acceptable survivability, and reasonable capacity after watermarking. Simulation results present the effectiveness in practical implementation and possible application of the proposed algorithm.     

高集成RDS调频收音模块设计

主要介绍基于便携式设备的RDS调频收音模块的设计,着重讲述了有关FM接收、RDS数据接收与音频处理等方面的应用电路。     

用过期“双迫”发射药改制射钉枪药的研究

文章分析了将过期“双迫”药改制成射钉枪药的可行性．实验表明,改制可采用球形药工艺,制品能满足射钉枪的使用要求．     

In Situ Polymerizing Internal Encapsulation Strategy Enables Stable Perovskite Solar Cells toward Lead Leakage Suppression

Despite the outstanding power conversion efficiency (PCE) of perovskite solar cells (PSCs) achieved over the years, unsatisfactory stability and lead toxicity remain obstacles that limit their competitiveness and large-scale practical deployment. In this study, in situ polymerizing internal encapsulation (IPIE) is developed as a holistic approach to overcome these challenges. The uniform polymer internal package layer constructed by thermally triggered cross-linkable monomers not only solidifies the ionic perovskite crystalline by strong electron-withdrawing/donating chemical sites, but also acts as a water penetration and ion migration barrier to prolong shelf life under harsh environments. The optimized MAPbI₃ and FAPbI₃ devices with IPIE treatment yield impressive efficiencies of 22.29% and 24.12%, respectively, accompanied by remarkably enhanced environmental and mechanical stabilities. In addition, toxic water-soluble lead leakage is minimized by the synergetic effect of the physical encapsulation wall and chemical chelation conferred by the IPIE. Hence, this strategy provides a feasible route for preparing efficient, stable, and eco-friendly PSCs.     

Lightweight deep learning methods for panoramic dental X-ray image segmentation

Neural Computing and Applications - Dental X-ray image segmentation is helpful for assisting clinicians to examine tooth conditions and identify dental diseases. Fast and lightweight segmentation...