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.     

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。     

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,...     

A series of nanoparticles with phase-separated structures by 1,1-diphenylethene controlled one-step soap-free emulsion copolymerization and their application in drug release

A facile one-step approach to synthesize various phase-separated porous, raspberry-like, flower-like, core–shell and anomalous nanoparticles and nanocapsules via 1,1-diphenylethene (DPE) controlled soap-free emulsion copolymerization of styrene (S) with glycidyl methacrylate (GMA), or acrylic acid (AA) is reported. By regulating the mass ratio of S/GMA, transparent polymer solution, porous and anomalous P(S-GMA) particles could be produced. The P(S-GMA) particles turn from flower-like to raspberry-like and then to anomalous structures with smooth surface as the increase of divinylbenzene (DVB) crosslinker. Transparent polymer solution, nanocapsules and core–shell P(S-AA) particles could be obtained by altering the mole ratio of S/AA; anomalous and raspberry-like P(S-AA) particles are produced by adding DVB. The unpolymerized S resulted from the low monomer conversion in the presence of DPE aggregates to form nano-sized droplets, and migrates towards the external surfaces of the GMA-enriched P(S-GMA) particles and the internal bulk of the AA-enriched P(S-AA) particles. The nano-sized droplets function as in situ porogen, porous P(S-GMA) particles and P(S-AA) nanocapsules are produced when the porogen is removed. This novel, facile, one-step method with excellent controllability and reproducibility will inspire new strategies for creating hierarchical phase-separated polymeric particles with various structures by simply altering the species and ratio of comonomers. The drug loading and release experiments on the porous particles and nanocapsules demonstrate that the release of doxorubicin hydrochloride is very slow in weakly basic environment and quick in weakly acidic environment, which enables the porous particles and nanocapsules with promising potential in drug delivery applications.

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高效能空气净化器评价技术要求国家标准研究

本文论述了编制高效能空气净化器产品评价技术要求国家标准的意义和作用,介绍了标准研制的总体思路和原则,高效能空气净化器的定性和定量评价指标要求,测试、计算和评价方法等,通过国标的研制与实施,将引领并促进高效能空气净化器产品的生产与应用.     

Large capacitance and fast polarization response of thin electrolyte dielectrics by spin coating for two-dimensional MoS2 devices

Nano Research - A spin-coating method was applied to obtain thinner and smoother PEO/LiClO4 polymer electrolyte films (EFs) with a lower level of crystallization than those obtained using a...