Green synthesis approach for novel benzenesulfonamide nanometer complexes with elaborated spectral,theoretical and biological treatments

New series of nano‐sized bi‐homonuclear Ce (III), ZrO (II), Sn (II), Pb (II), Cr (III), Fe (III) and Cu (II) complexes with 4‐[(2,4‐dihydroxybenzylidene)amino]‐N‐(1,3‐thiazol‐2‐yl) benzenesulfonamide (H₃L) were synthesized via green solid‐state method. The structural and molecular formulae of all synthesized complexes were established based on variable spectral, analytical and theoretical implementations. FT‐IR study confirms the coordination of H₃L with metal ions through the Schiff base and sulfonamide centers in di‐basic tetra‐dentate mode. Thermal analysis, magnetic moment and electronic spectra are attributing to octahedral configuration around Ce (III), Cr (III) and Fe (III) centers, while with ZrO (II), Sn (II), Pb (II) and Cu (II) centers, acquired tetrahedral arrangement. TEM and XRD studies, represent the nanometer characters of most metal ion complexes. TGA curves are utilized to compute the activation thermo‐kinetic parameters over different decomposition stages applying Coats‐Redfern method. Theoretical implementation executed by Gaussian09 program exerted the structures for the best atomic orientation over whole molecules. QSAR data were achieved over Hyper Chem 8.1 program through molecular mechanics process. Docking complexes between free ligand and different protein receptors were obtained through AutoDock Tools 4.2. Antimicrobial, antifungal and antitumor activities of the metal complexes were studied in comparing with free ligand to assert their potential therapeutic uses. H₃L, Ce (III), Fe (III) and Cu (II) complexes displayed high antibacterial activity near that of standard Gentamycin. Moreover, Cr (III) complex displayed highest cytotoxicity against human liver Carcinoma cell line (HEPG2).     

Teleporting N-qubit unknown atomic state by utilizing the V-type three-level atom

Realizing the teleportation of quantum state, especially the teleportation of N-qubit quantum state, is of great importance in quantum information. In this paper, Raman-interaction of the V-type degenerate three-level atom and single-mode cavity field is studied by utilizing complete quantum theory. Then a new scheme for teleporting N-qubit unknown atomic state via Raman-interaction of the V-type degenerate three-level atom with a single-mode cavity field is proposed, which is based upon the complete quantu...     

支撑材料基因工程的高通量材料集成计算平台

总结材料计算和数据管理面临的挑战,阐述高通量材料集成计算的内涵,介绍我们在国内率先研制出的高通量材料集成计算平台和软件框架MatCloud.平台支持与不同高性能计算集群的动态绑定,基于图形化界面的第一性原理计算流程设计、持久化、解析和执行;大批量计算作业的生成、提交、运行监控,及容错和纠错的自动流程实现;支持数据的提取、规范化加工、及自动存储等.MatCloud形成了一个高通量材料集成计算软件框架,支持个性化插件的快速研发.     

Extracellular Surface Potential Mapping by Scanning Ion Conductance Microscopy Revealed Transient Transmembrane Pore Formation Induced by Conjugated Polymer Nanoparticles

In‐depth understanding of the biophysicochemical interactions at the nano–bio interface is important for basic cell biology and applications in nanomedicine and nanobiosensors. Here, the extracellular surface potential and topography changes of live cell membranes interacting with polymeric nanomaterials using a scanning ion conductance microscopy‐based potential imaging technique are investigated. Two structurally similar amphiphilic conjugated polymer nanoparticles (CPNs) containing different functional groups (i.e., primary amine versus guanidine) are used to study incubation time and functional group‐dependent extracellular surface potential and topographic changes. Transmembrane pores, which induce significant changes in potential, only appear transiently in the live cell membranes during the initial interactions. The cells are able to self‐repair the damaged membrane and become resilient to prolonged CPN exposure. This study provides an important observation on how the cells interact with and respond to extracellular polymeric nanomaterials at the early stage. This study also demonstrates that extracellular surface potential imaging can provide a new insight to help understand the complicated interactions at the nano–bio interface and the following cellular responses.     

Renal Epithelial Monolayer Formation on Monomeric and Polymeric Catechol Functionalized Supramolecular Biomaterials

Induction of a functional, tight monolayer of renal epithelial cells on a synthetic membrane to be applied in a bioartificial kidney device requires for bio‐activation of the membrane. The current golden standard in bio‐activation is the combination of a random polymeric catechol (L‐DOPA) coating and collagen type IV (Col IV). Here the possibility of replacing this with defined monomeric catechol functionalization on a biomaterial surface using supramolecular ureido‐pyrimidinone (UPy)‐moieties is investigated. Monomeric catechols modified with a UPy‐unit are successfully incorporated and presented in supramolecular UPy‐polymer films and membranes. Unfortunately, these UPy‐catechols are unable to improve epithelial cell monolayer formation over time, solely or in combination with Col IV. L‐DOPA combined with Col IV is able to induce a tight monolayer capable of transport on electrospun supramolecular UPy‐membranes. This study shows that a random polymeric catechol coating cannot be simply mimicked by defined monomeric catechols as supramolecular additives. There is still a long way to go in order to synthetically mimic simple natural structures.     

相干耦合腔场中量子纠缠信息交换传递机理研究

提出了相干多模腔场-相干耦合原子相互作用系统的物理模型.利用全量子理论,研究了该系统中多光子相互作用过程的演化性质,结果表明：在多模腔场与相干耦合多原子相互作用过程中,多光子纠缠态与多原子纠缠态可以周期性的相互转换,在此过程中,同时可以实现纠缠信息的交换传递.通过对原子保真度的数值计算,给出了纠缠信息交换传递的图示说明.并进一步揭示出纠缠信息交换传递的一般特征.目前所报道的研究结果仅是本文所得普遍性结果在各种不同情况下的特例.     

机器学习辅助高性能化学信息数据库促进金属有机框架材料基气体吸附材料筛选

基于数据库化学结构搜索和机器学习快速筛选特定功能材料是近年的研究热点. 本文建立了基于MYSQL的高性能化学结构数据库,即MYDB. 数据库利用新的检索算法收集和存储了超过16万个金属有机框架材料,可以实现了高效检索和推荐. 测试结果显示MYDB能够在百万数量级的材料中实现快速高效的关键词搜索,并对相似结构提供实时推荐. 结合机器学习方法和材料数据库,训练了气体吸附模型,以确定一定热力学条件下金属有机框架材料对氩气和氢气的吸附能力. 结合MYDB数据库和机器学习算法训练出的模型能够支持大规模、低成本且方便快捷的结构筛选,从而推进计算材料研究领域中特定功能材料的发现.     

Nano‐Bio Engineered Carbon Dot‐Peptide Functionalized Water Dispersible Hyperbranched Polyurethane for Bone Tissue Regeneration

The present study delves into a combined bio‐nano‐macromolecular approach for bone tissue engineering. This approach relies on the properties of an ideal scaffold material imbued with all the chemical premises required for fostering cellular growth and differentiation. A tannic acid based water dispersible hyperbranched polyurethane is fabricated with bio‐nanohybrids of carbon dot and four different peptides (viz. SVVYGLR, PRGDSGYRGDS, IPP, and CGGKVGKACCVPTKLSPISVLYK) to impart target specific in vivo bone healing ability. This polymeric bio‐nanocomposite is blended with 10 wt% of gelatin and examined as a non‐invasive delivery vehicle. In vitro assessment of the developed polymeric system reveals good osteoblast adhesion, proliferation, and differentiation. Aided by this panel of peptides, the polymeric bio‐nanocomposite exhibits in vivo ectopic bone formation ability. The study on in vivo mineralization and vascularization reveals the occurrence of calcification and blood vessel formation. Thus, the study demonstrates carbon dot/peptide functionalized hyperbranched polyurethane gel for bone tissue engineering application.

     

A Global Review on Short Peptides: Frontiers and Perspectives

Peptides are fragments of proteins that carry out biological functions. They act as signaling entities via all domains of life and interfere with protein-protein interactions, which are indispensable in bio-processes. Short peptides include fundamental molecular information for a prelude to the symphony of life. They have aroused considerable interest due to their unique features and great promise in innovative bio-therapies. This work focusing on the current state-of-the-art short peptide-based therapeutical developments is the first global review written by researchers from all continents, as a celebration of 100 years of peptide therapeutics since the commencement of insulin therapy in the 1920s. Peptide “drugs” initially played only the role of hormone analogs to balance disorders. Nowadays, they achieve numerous biomedical tasks, can cross membranes, or reach intracellular targets. The role of peptides in bio-processes can hardly be mimicked by other chemical substances. The article is divided into independent sections, which are related to either the progress in short peptide-based theranostics or the problems posing challenge to bio-medicine. In particular, the SWOT analysis of short peptides, their relevance in therapies of diverse diseases, improvements in (bio)synthesis platforms, advanced nano-supramolecular technologies, aptamers, altered peptide ligands and in silico methodologies to overcome peptide limitations, modern smart bio-functional materials, vaccines, and drug/gene-targeted delivery systems are discussed.