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.     

Web数据挖掘在个性化推荐服务的应用

随着Internet的迅速发展和普及,人们在网络上开展的活动也越来越多,尤其是电子商务的兴起,使得网上购物逐渐成为一种时尚.然而由于互联网上的信息量日益增长,人们面对这些庞大的信息感到无所适从,花费大量时间在搜寻信息上,因此如何为用户提供更好的服务变得非常迫切.本文以数据挖掘理论为基础,分析和探讨了关联规则挖掘算法并应用该方法实现web个性化推荐服务.     

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。     

Shift-invariant interpattern association neural network

A shift-invariant neural network that uses the translation-invariant property of the modulus Fourier spectra with the heteroassociation interpattern association memory is proposed. A binary encoding of a spectral sampling of the training set is used to preserve the main features. Computer simulations and experimental demonstrations are provided that show the shift-invariant property of the proposed optical neural network.     

A preliminary attempt to use radiomic features in the diagnosis of extra-articular long head biceps tendinitis

Magnetic Resonance Materials in Physics, Biology and Medicine - This study aims to present a radiomic application in diagnosing the long head of biceps (LHB) tendinitis. Moreover, we evaluated...     

Stabilizing Redox-Active Hexaazatriphenylene in a 2D Conductive Metal–Organic Framework for Improved Lithium Storage Performance

Organic redox-active materials are promising electrode candidates for lithium-ion batteries by virtue of their designable structure and cost-effectiveness. However, their poor electrical conductivity and high solubility in organic electrolytes limit the device's performance and practical applications. Herein, the π-conjugated nitrogen-containing heteroaromatic molecule hexaazatriphenylene (HATN) is strategically embedded with redox-active centers in the skeleton of a Cu-based 2D conductive metal–organic framework (2D c-MOF) to optimize the lithium (Li) storage performance of organic electrodes, which delivers improved specific capacity (763 mAh g⁻¹ at 300 mA g⁻¹), long-term cycling stability (≈90% capacity retention after 600 cycles at 300 mA g⁻¹), and excellent rate performance. The correlation of experimental and computational results confirms that this high Li storage performance derives from the maximum number of active sites (CN sites in the HATN unit and CO sites in the CuO₄ unit), favorable electrical conductivity, and efficient mass transfer channels. This strategy of integrating multiple redox-active moieties into the 2D c-MOF opens up a new avenue for the design of high-performance electrode materials.     

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...     

Semi-supervised transformable architecture search for feature distillation

Pattern Analysis and Applications - The designed method aims to perform image classification tasks efficiently and accurately. Different from the traditional CNN-based image classification methods,...