STRUCTURE AND PROPERTY OF PIEZOELECTRIC CERAMICS OF QUATERNARY SYSTEM

Composite perovskite piezoelectric ceramics of PMMN quaternary system were prepared by cold-pressing and solid-phase sintering. Piezoelectric modulus and density of the samples were measured after polarization. X-ray diffraction analysis and SEM were used to prove the result that the major phase of the piezoelectric ceramic spectimen based on PZT is PZT phase,which is tetragonal system and P-4mm space group.

Synthesis and Crystal Structure of Quaternary Mixed Anion Complexes of Lanthanide Containing 1,10-Phenanthroline

A series of novel quaternary mixed anion complexes of lanthanide containing 1,10 phenanthroline(phen) were synthesized from the water/ethanol solution with slightly acidic solution and characterized by elemental analysis, IR and UV spectra, thermal analysis and single crystal X ray diffraction analysis. The crystal of [Ce(CH 3COO) 2(NO 3)(phen)] 2 belongs to monoclinic system, lattice type C centered, space group C 2/m, a =1 5444(6) nm, b =1 2273(5) nm, c =1 2776(5) nm, β =131 89(2)°, V =1 802(1) nm 3, Z =2, R =0 024, R w =0 032.

Effects of β-TCP Ceramics on Intracellular Ca^(2+) Concentration,Mineralization of Osteoblast and Protein Structure

β-TCP, as one of calcium phosphates ceramics, exerts perfect biocompatibility and osteoconductivity, and is clinically used as a bone graft substitute for decades. Consequently, the effects of β-TCP ceramics on intracellular Ca2＋ concentration, mineralization of osteoblast and BSA protein structure were studied. Results showed that β-TCP could increase the intracelluar Ca2＋ concentration and mineralization of osteoblast, indicating that β-TCP ceramics could take part in the organic metabolism and the degradation product had no detrimental effect on osteoblast in vitro. Furthermore, β-TCP ceramics could increase the content of α-helix and β-pleated sheet and change BSA into more ordering structure, those changes might be favorable for the biomineralization after β-TCP ceramics implanted.

The Evolutionary Computation Techniques for Protein Structure Prediction:A Survey

In this paper, the applications of evolutionary algorithm in prediction of protein secondary structure and tertiary structures are introduced, and recent studies on solving protein structure prediction problems using evolutionary algorithms are reviewed, and the challenges and prospects of EAs applied to protein structure modeling are analyzed and discussed.

Heuristic Quasi-physical Algorithm for Protein Structure Prediction

A three-dimensional off-lattice protein model with two species of monomers, hydrophobic and hydrophilic, is studied. Enligh- tened by the law of reciprocity among things in the physical world, a heuristic quasi-physical algorithm for protein structure prediction problem is put forward. First, by elaborately simulating the movement of the smooth elastic balls in the physical world, the algorithm finds low energy configurations for a given monomer chain. An ＂off-trap＂ strategy is then proposed to get out of local minima. Experimental results show promising performance. For all chains with lengths 13≤n ≤55, the proposed algorithm finds states with lower energy than the putative ground states reported in literatures. Furthermore, for chain lengths n = 21, 34, and 55, the algorithm finds new low energy configurations different from those given in literatures.

Synthesis, Crystal Structure, Two-photon Absorption and Biological Imaging Application of a Water Soluble Carbazole Quaternary Ammonium Compound

A novel carbazole quaternary ammonium compound（abbreviated as T_2） had been synthesized and characterized by ~1H NMR, ^（13）C NMR and Mass spectrometry. The single-crystal structure has been determined by X-ray single-crystal diffraction. The electrochemical and two-photon absorption properties of T_2 were systematically studied by cyclic voltammetry and Z-scan determination methods, respectively. The results suggested that T_2 had a good oxidation-reduction and excellent nonlinear optical property. The two-photon absorption（TPA） value has a maximum corresponding to cross section σ = 7963.3 GM（Goeppert-Mayer units） at 700 nm, indicating potential applications in nonlinear optical materials. Furthermore, attributing to the excellent water solubility and low cytotoxicity, the compound was explored on its primary application in biological imaging.

PHYLETIC RELATIONSHIP OF PROTEIN STRUCTURES BASED ON SPATIAL PREFERENCE OF RESIDUES

A distance measure that infers to indicate the evolutionary relationship of protein structures has been developed based on spatial preference factors of residues. The spatial preference factor is a reflection of the environment of residues in tertiary structure. Compared with the phyletic relationships derived from sequence homologies and three-dimensional structures, we find that the two lines of evolution are similar in general. This approach is applied to a group of glins here.

Discrete Differential Geometry of <i>n</i>-Simplices and Protein Structure Analysis

This paper proposes a novel discrete differential geometry of n-simplices. It was originally developed for protein structure analysis. Unlike previous works, we consider connection between space-filling n-simplices. Using cones of an integer lattice, we introduce tangent bundle-like structure on a collection of n-simplices naturally. We have applied the mathematical framework to analysis of protein structures. In this paper, we propose a simple encoding method which translates the conformation of a protein backbone into a 16-valued sequence.

Non-covalent interaction between almond protein and sinapic acid: impact on protein structure and antioxidant activity

Plant phenolic acids are good sources of antioxidants and sinapic acid(SA)is one of them that can be applied in protein-based food system.However,little research is available regarding interactions between almond protein(AP)and SA.In this study,structure-affinity interaction between SA and AP,structure and antioxidant activity of proteins were investigated.Different mathematical models showed that Ka of binding SA and AP were 3.27×10^4 L/mol and 3.08×10^4 L/mol.CD(Circular dichroism)spectroscopy and FT-IR(Fourier transform infrared)spectroscopy showed that the amount of random coil andα-helix decreased whileβ-sheet increased in AP-SA complex.In combination,the interaction model of AP-SA complex was static quenching and attributed to hydrophobic interaction.Further,AP-SA complex exerted better DPPH radical scavenging ability(36.97±0.78%),ABTS+radical scavenging ability(47.26±0.45%),and higher ORAC value(2.41±0.23 M trolox/g)compared to AP.In the further,SA can be applied in protein matrix to improve film stability,gel strength and restraining fat oxidation degradation.

Impact of Preparation Process on the Protein Structure and on the Volatile Compounds in <i>Eisenia foetida</i>Protein Powders

Protein powders from Eisenia foetida were prepared using different drying processes and fractionation. Differential scanning calorimetry was used to show that heat denaturation occurred during the drying process above 42°C. Protein solubility was also studied. The addition of dissociating reagents allowed concluding that solubility was decreased during oven drying due to thermo denaturation including hydrogen bonds. The volatile compounds of the different powders were extracted by solid phase micro-extraction and identified by mass spectrometry. Volatile compounds were related to lipid oxidation and Maillard reactions occurring during the preparation of the powders. High drying temperatures led to more volatile compounds resulting from Maillard reactions. In the protein powder preparation process, a fractionation step led to a “pulp fraction” and a “juice fraction” of earthworms. The “pulp fraction” contained less odorant volatile compounds resulting from Maillard reactions than the “juice fraction” did.

A Low-Memory-Requiring and Fast Approach to Cluster Large-Scale Decoy Protein Structures

This work demonstrates the so-called PCAC (Protein principal Component Analysis Clustering) method, which clusters large-scale decoy protein structures in protein structure prediction based on principal component analysis (PCA), is an ultra-fast and low-memory-requiring clustering method. It can be two orders of magnitude faster than the commonlyused pairwise rmsd-clustering (pRMSD) when enormous of decoys are involved. Instead of N(N – 1)/2 least-square fitting of rmsd calculations and N2 memory units to store the pairwise rmsd values in pRMSD, PCAC only requires N rmsd calculations and N × P memory storage, where N is the number of structures to be clustered and P is the number of preserved eigenvectors. Furthermore, PCAC based on the covariance Cartesian matrix generates essentially the identical result as that from the reference rmsd-clustering (rRMSD). From a test of 41 protein decoy sets, when the eigenvectors that contribute a total of 90% eigenvalues are preserved, PCAC method reproduces the results of near-native selections from rRMSD.

Hierarchy of Protein Loop-Lock Structures: A New Server for the Decomposition of a Protein Structure into a Set of Closed Loops

HoPLLS (Hierarchy of protein loop-lock structures) (http://leah.haifa.ac.il/~skogan/Apache/mydata1/main.html) is a web server that identifies closed loops-a structural basis for protein domain hierarchy. The server is based on the loop-and-lock theory for structural organisation of natural proteins. We describe this web server, the algorithms for the decomposition of a 3D protein into loops and the results of scientific investigations into a structural “alphabet” of loops and locks.

Visualization of protein structure relationships using constrained twin kernel embedding

In this paper, a recently proposed dimensional-ity reduction method called Twin Kernel Em-bedding (TKE) [10] is applied in 2-dimensional visualization of protein structure relationships. By matching the similarity measures of the input and the embedding spaces expressed by their respective kernels, TKE ensures that both local and global proximity information are preserved simultaneously. Experiments conducted on a subset of the Structural Classification Of Pro-tein (SCOP) database confirmed the effective-ness of TKE in preserving the original relation-ships among protein structures in the lower di-mensional embedding according to their simi-larities. This result is expected to benefit sub-sequent analyses of protein structures and their functions.

A GASVM Algorithm for Predicting Protein Structure Classes

The research methods of protein structure prediction mainly focus on finding effective features of protein sequences and developing suitable machine learning algorithms. But few people consider the importance of weights of features in classification. We propose the GASVM algorithm (classification accuracy of support vector machine is regarded as the fitness value of genetic algorithm) to optimize the coefficients of these 16 features (5 features are proposed first time) in the classification, and further develop a new feature vector. Finally, based on the new feature vector, this paper uses support vector machine and 10-fold cross-validation to classify the protein structure of 3 low similarity datasets (25PDB, 1189, FC699). Experimental results show that the overall classification accuracy of the new method is better than other methods.

Crystal Structure of Quaternary Mixed Anion Complex of Labthanide [Ce(CH_3COO)_2(NO)_3(phen)]_2

[Ce(CH3COO)2(NO3) (phen)]2, Mr=1000. 84. The crystal is monoclinic, lattice type C-centered, space group C2/m, with a=15. 444 (6), b= 12. 273(5), c=12. 776(5) A, β= 131. 89(2)°, Z= 2, Dc= 1, 844 g/cm3, μ(MoKa)=25. 69 cm-1, F(000)=980. 00, V= 1802 (1 ) A, R=0.024, Rw=0. 032. Themolecule of the complex is a dimer with C2h symmetry and the molecular center lies onthe special position 2/m. The Ce(Ⅲ) ion is nine-coordianted to one bidentate nitrategroup, five oxygen atoms of acetates and two nitrogen atoms of 1, 10-phenanthroine(phen).

Application of ACO algorithm in protein structure prediction

The hydrophobic-polar (HP) lattice model is an important simplified model for studying protein folding. In this paper, we present an improved ACO algorithm for the protein structure prediction. In the algorithm, the "lone"ethod is applied to deal with the infeasible structures, and the "oint mutation and reconstruction"ethod is applied in local search phase. The empirical results show that the presented method is feasible and effective to solve the problem of protein structure prediction, and notable improvements in CPU time are obtained.

Elucidating elusive quaternary selenide EuCeCuSe3:Synthesis,crystal structure,properties and theoretical studies

We report on the novel heterometallic quaternary selenide EuCeCuSe3,the fabrication of which has been a challenge until this work.The structure of the reported selenide was elucidated from the powder X-ray diffraction data,which revealed the formation of EuCeCuSe3with excellent yield(96.7%)accompanied with a minor fraction of CeSe2(3.3%),and was best solved in orthorhombic space group Pnma with the BaLaCuS3structural type.Thus,the crystal structure of the title compound completes the row of the heterometallic quaternary selenides EuRECuSe3(RE=La,Pr,Nd,Sm,Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu,Y),of which the cerium-based derivative exclusively belongs to the BaLaCuS3structural type.The distortion of the CuSe4polyhedron was compared for the whole series of EuRECuSe3compounds using theτ4-descriptor for four coordinated ions,which revealed the highest degree of distortion for the Ce3+-containing selenide,followed by the La3+-based derivative.Furthermore,the crystallographic and geometrical parameters of the reported selenide were discussed in comparison to the Ce3+-based sulfides SrCeCuS3and EuCeCuS3.Ab initio calculations of the crystal structure,a phonon spectrum and elastic constants for the crystal of EuCeCuSe3were also performed.The types and wavenumbers of fundame ntal modes were determined and the involvement of ions participating in the phonon modes was assessed.The experimental IR spectrum of the reported selenide was interpreted and found to be in agreement with the calculated spectrum.The experimental direct band gap of EuCeCuSe3was measured to be 1.36 eV that is consistent with the concept of its origin due to interband transitions between orbitals emerging mainly from 4f(valence band)and 5d(conduction band)levels of the Eu2+cation.The dependence of the Young’s modulus on the direction demonstrates the anisotropy of the elastic properties,while the Vickers hardness for EuCeCuSe3was calculated to be 5.2 GPa.Finally,the title compound is paramagnetic above 4 K.

Synthesis, EPR and Fluorescence Properties of Quaternary Lanthanide Complexes with Chloroacetate and Phenanthroline Ligands

A series of novel quaternary mixed anion complexes of lanthanide containing 1,10 phenanthroline (phen) and chloroacetate ligands were synthesized from the water/ethanol solution with slightly acidic solution and characterized by elemental analysis, IR, UV and thermal analysis. The EPR and fluorescence properties also were studied.

Structural,electronic,and magnetic properties of quaternary Heusler CrZrCoZ compounds:A first-principles study

Using the first-principles calculations,we study the structural,electronic,and magnetic properties along with exchange interactions and Curie temperatures for CrZrCoZ(Z=Al,Ga,In,Tl,Si,Pb)quaternary Heusler alloys.The results show that the CrZrCoZ alloys are half-metallic ferrimagnets,and their total spin magnetic moments,which are mainly carried by the Cr atom,obey the Slater-Pauling rule.Analysis of local density of states confirms that the exchange splitting between eg and t2g states leads to the formation of half-metallic gap.According to the calculated Heisenberg exchange coupling parameters,it is found that the Cr(A)-Cr(A)and Cr(A)-Zr(B)exchanges dominate the appearance of ferrimagnetic states in CrZrCoZ(Z=Al,Ga,In,Tl,Pb)alloys,and it is the Cr(A)-Zr(B)and Zr(B)-Zr(B)exchanges for CrZrCoSi alloy.Finally,we estimate the Curie temperatures of CrZrCoZ by using mean-field approximation,it is found that the CrZrCoZ(Z=Al,Ga,In,Tl,Pb)alloys have noticeably higher Curie temperatures than room temperature.So,we expect that the CrZrCoZ alloys are promising candidates in spintronic applications in future.

IR and Raman Spectra Properties of Bi₂O₃-ZnO-B₂O₃-BaO Quaternary Glass System

Among new low-melting-point glasses, bismuth ate glass is deemed to have the most potential as an environmentally friendly replacement for polluting Pb-containing glasses. Current studies of boro-bismuthate glasses focus on the structural influence of the additional oxide in the context of low-melting-point electronic sealing applications. In this study, the structure of quaternary Bi2O3- ZnO-B2O3-BaO glasses was investigated spectroscopic ally, with Fourier-transform-infrared (FT-IR) and Raman spectra recorded for glasses with different main oxide contents. Signals in the FT-IR are mainly observed around 500 cm﹣1, 720 cm﹣1, 840 cm﹣1, 980 - 1080 cm﹣1, and 1200 - 1500 cm﹣1, while the Raman scattering peaks are located at 130 cm﹣1, 390 cm﹣1, 575 cm﹣1, 920 cm﹣1, and 1250 cm﹣1. The glasses are mainly structured around [BO3] units and the numbers of [BiO6] and [BiO3] units increase with the Bi2O3 content increasing. Concurrently, the FT-IR absorption peaks associated with [BO4] units shift to lower wave numbers, indicating a loosening of the glass structure. However, as the B2O3 content is increased, the numbers of [BO3] and [BO4] units increase, while those of [BiO3] and [BiO6] units decrease, highlighting a densification of the glass structure. ZnO acts as a network modifier in these glasses.