Quantum algorithm for neighborhood preserving embedding

Neighborhood preserving embedding (NPE) is an important linear dimensionality reduction technique that aims at preserving the local manifold structure. NPE contains three steps, i.e., finding the nearest neighbors of each data point, constructing the weight matrix, and obtaining the transformation matrix. Liang et al. proposed a variational quantum algorithm (VQA) for NPE [Phys. Rev. A 101 032323 (2020)]. The algorithm consists of three quantum sub-algorithms, corresponding to the three steps of NPE, and was expected to have an exponential speedup on the dimensionality n. However, the algorithm has two disadvantages: (i) It is not known how to efficiently obtain the input of the third sub-algorithm from the output of the second one. (ii) Its complexity cannot be rigorously analyzed because the third sub-algorithm in it is a VQA. In this paper, we propose a complete quantum algorithm for NPE, in which we redesign the three sub-algorithms and give a rigorous complexity analysis. It is shown that our algorithm can achieve a polynomial speedup on the number of data points m and an exponential speedup on the dimensionality n under certain conditions over the classical NPE algorithm, and achieve a significant speedup compared to Liang et al.'s algorithm even without considering the complexity of the VQA.     

介观电路中量子纠缠的经典对应

从量子力学诞生日起,它的经典对应(或类比)一直是物理学家关心的话题.本文以介观电路量子化的框架中,带有互感的两个介观电容-电感(LC)电路为例,首次讨论了量子纠缠的经典类比(或对应)问题.先用有序算符内的积分理论证明其互感是产生量子纠缠的源头;再推导出求解特征频率的公式,就发现它与一个经典系统的小振动频率的表达式有相似之处,该经典系统组成如下:两个墙壁各连一个相同的弹簧,两个弹簧之间接着一个滑动小车可以在光滑的桌面上运动,小车挂有一根单摆.用分析力学求此系统的小振动频率,发现与上述介观电路的特征频率形式类似,单摆的摆动会造成小车来回振动,摆、小车和弹簧的互相牵制效应反映了小车和摆的"纠缠".     

In vitro investigation of cartilage regeneration properties of polymeric ceramic hybrid composite

There would be a major effect on the cartilage regeneration characteristics of ceramic material in a substrate implant requiring biologically active biomaterials and the reinforcement phase. At this moment, we produced collagen-hyaluronic acid @ hydroxyapatite-halloysite nanotube-single walled carbon nanotube composites, which is a successful technique for making a scaffold with a superior counter for cartilage property. FTIR, XRD, and SEM-EDAX were used to perform morphological and structural studies. The prepared composite's surface feature was investigated and discovered by HRTEM-SAED analysis, and it observed porous nature. The simulated body fluids (SBF) assessment of the materials was noticed their bioactivity and chondrocytes to determine their biocompatibility. Hybrid composite displayed promise for cartilage tissue engineering despite mesenchymal stem cells compatibility effect and magnificently demonstrated an antibacterial effect without antibiotics. The live/dead cells analysis shows that the composite can significantly improve mesenchymal stem cells, and the composite has the potential ability for cartilage regeneration. The above characteristics make the material quite interesting and important in the area for regenerative medicinal uses.     

非富勒烯受体DA'D型稠环单元的结构修饰及电池性能研究

近年来,设计和合成高性能非富勒烯受体(NFAs)材料已经成为太阳能电池研究领域的前沿课题。基于DA'D型稠环结构的NFAs由于具有吸光系数高、能级和带隙可调、结构易于修饰、分子可高效合成、光电学性能优异等优点而受到了越来越广泛的关注。在短短7年的时间里,能量转换效率(PCE)从3%~4%提高到18%。2019年初邹应萍等报道了一个优秀的受体分子Y6,与PM6共混制备单结电池,获得了15.7%的能量转换效率。Y6类受体材料的中心给电子单元为DA'D型稠环结构,缺电子单元(A')通过氮原子与两个给电子单元(D)并联形成稠环结构,这有助于降低前线分子轨道能级并增强吸收,同时与氮相连的两个烷基链和位于噻吩并噻吩β位的两个侧链则有助于提高溶解度及调节结晶性。自Y6问世以来,人们对分子的结构剪裁进行了深入的研究,并报道了数十种新的结构。在这些新的受体中,DA'D部分的结构裁剪对提高器件效率和太阳能电池的性能起着至关重要的作用。本文对A'、D单元和侧链结构修饰的研究进展进行了综述。通过选择几组受体,对最近报道的分子进行分类,并将它们的光学、电化学、电学和光电性质与精确的结构修饰相关联,从而对结构-性能关系进行全面概述。     

Predicting 19F NMR Chemical Shifts: A Combined Computational and Experimental Study of a Trypanosomal Oxidoreductase–Inhibitor Complex

The absence of fluorine from most biomolecules renders it an excellent probe for NMR spectroscopy to monitor inhibitor–protein interactions. However, predicting the binding mode of a fluorinated ligand from a chemical shift (or vice versa) has been challenging due to the high electron density of the fluorine atom. Nonetheless, reliable ¹⁹F chemical-shift predictions to deduce ligand-binding modes hold great potential for in silico drug design. Herein, we present a systematic QM/MM study to predict the ¹⁹F NMR chemical shifts of a covalently bound fluorinated inhibitor to the essential oxidoreductase tryparedoxin (Tpx) from African trypanosomes, the causative agent of African sleeping sickness. We include many protein–inhibitor conformations as well as monomeric and dimeric inhibitor–protein complexes, thus rendering it the largest computational study on chemical shifts of ¹⁹F nuclei in a biological context to date. Our predicted shifts agree well with those obtained experimentally and pave the way for future work in this area.     

Quantum dots as a promising agent to combat COVID-19

Approximately every 100 years, as witnessed in the last two centuries, we are facing an influenza pandemic, necessitating the need to combat a novel virus strain. As a result of the new coronavirus (severe acute respiratory syndrome coronavirus type 2 [SARS-CoV-2] outbreak in January 2020, many clinical studies are being carried out with the aim of combating or eradicating the disease altogether. However, so far, developing coronavirus disease 2019 (COVID-19) detection kits or vaccines has remained elusive. In this regard, the development of antiviral nanomaterials by surface engineering with enhanced specificity might prove valuable to combat this novel virus. Quantum dots (QDs) are multifaceted agents with the ability to fight against/inhibit the activity of COVID-19 virus. This article exclusively discusses the potential role of QDs as biosensors and antiviral agents for attenuation of viral infection.     

Lipophilicity and bio‐mimetic properties determination of phytoestrogens using ultra‐high‐performance liquid chromatography

This paper presents lipophilicity and bio‐mimetic property determination of 15 phytoestrogens, namely biochanin A, daidzein, formononetin, genistein, genistein‐4,7‐dimethylether, prunetin, 3,4,7‐trihydroxyisoflavon, 4,6,7‐trihydroxyisoflavon, 4,6,7‐trimethoxyisoflavon, daidzin, genistin, ononin, sissotrin, coumestrol and coumestrol dimethylether. High‐performance liquid chromatography with fast gradient elution and Caco‐2 cell line were used to determine the physicochemical properties of selected phytoestrogens. Lipophilicity was determined on octadecyl‐sylane stationary phase using pH 2.0 and pH 7.4 buffers. Immobilized artificial membrane chromatography was used for prediction of interaction with biological membranes. Protein binding was measured on human serum albumin and α‐1‐acid‐glycoprotein (AGP) stationary phases. Caco‐2 assay was used as a gold standard for assessing in vitro permeability. The obtained results differentiate phytoestrogens according to their structure where aglycones show significantly higher lipophilicity, immobilized artificial membrane partitioning, AGP binding and Caco‐2 permeability compared with glucosides. However, human serum albumin binding was very high for all investigated compounds. Furthermore, a good correlation between experimentally obtained chromatographic parameters and in silico prediction was obtained for lipophilicity and human serum albumin binding, while the somewhat greater difference was obtained for AGP binding and Caco‐2 permeability.     

Exceptional points of the Lindblad operator of a two-level system

The Lindblad equation for a two-level system under an electric field is analyzed by mapping to a linear equation with a non-Hermitian matrix. Exceptional points of the matrix are found to be extensive; the second-order ones are located on lines in a two-dimensional parameter space, while the third-order one is at a point.     

Origin of the Photoinduced Geometrical Change of Copper(I) Complexes from the Quantum Chemical Topology View

Copper(I) complexes (CICs) are of great interest due to their applications as redox mediators and molecular switches. CICs present drastic geometrical change in their excited states, which interferes with their luminescence properties. The photophysical process has been extensively studied by several time-resolved methods to gain an understanding of the dynamics and mechanism of the torsion, which has been explained in terms of a Jahn–Teller effect. Here, we propose an alternative explanation for the photoinduced structural change of CICs, based on electron density redistribution. After photoexcitation of a CIC (S₀→S₁), a metal-to-ligand charge transfer stabilizes the ligand and destabilizes the metal. A subsequent electron transfer, through an intersystem crossing process, followed by an internal conversion (S₁→T₂→T₁), intensifies the energetic differences between the metal and ligand within the complex. The energy profile of each state is the result of the balance between metal and ligand energy changes. The loss of electrons originates an increase in the attractive potential energy within the copper basin, which is not compensated by the associated reduction of the repulsive atomic potential. To counterbalance the atomic destabilization, the valence shell of the copper center is polarized (defined by ∇²ρ(r) and ∇²V_ne(r)) during the deactivation path. This polarization increases the magnitude of the intra-atomic nuclear–electron interactions within the copper atom and provokes the flattening of the structure to obtain the geometry with the maximum interaction between the charge depletions of the metal and the charge concentrations of the ligand.