A Note on the Prime Spectrums of Character Rings of Finite Groups

0Introduction LetGbeafinitegroupoforder|G|=g,andletR(G)denotethecharacterringofG,whichisgeneratedbyalltheirreduciblecomplexcharactersofG.LetZbetherationalintegerringandNthesetofnatural numbers,andletZ[ω]betheintegralextensiongeneratedbyaprimitiveg throotωofunity.SupposethatSisasubringof thealgebraicnumberfieldsuchthatZ[ω]S.πisasetofra tionalprimenumbersdefinedasfollowsπ={p｜pisarationalprimenumbersuchthatp-1S}.Definition1WecallthataconjugacyclassCofthefinite groupGisaπregularconju…     

Synthesis of L-cystine bridgedbis（β-cyclodextrin） and its cooperative binding toward guest molecules

A novel p-cyclodextrin derivative, L-cystine bridged bis(β-cyclodextrin) 1 has been synthesized and characterized by 1H NMR, 13C NMR, IR, Raman and combustion analyses. Spectrofluorometric titrations have been performed in aqueous phosphate buffer solution (pH=7.20) at 25℃ to give the complex stability constants (Ks) and Gibbs free energy changes (-△G°) for the stoichiometric 1 : 1 inclusion complexation of 1 with four dyes. The binding abilities and molecular selectivities are discussed from the viewpoint of size/shape-fit and electrostatic interactions between hosts and guests. 2D ROESY investigation for the complexation between host and guest further confirms the cooperative binding of bridged cyclodextrin 1 with guest.     

The role of protein surface charges in ion binding

Protein engineering is a means of probing the role of electrostatic interactions in protein functions; this elegant technique has been applied to the elucidation of electrostatic effects in enzyme catalysis. Here we show how the use of mutant proteins allows the determination of the contributions of individual charges to the free energy of ion binding to proteins. We have investigated the importance of three negatively charged side chains in the binding of Ca2+ to bovine calbindin D9K (ref.2): these are clustered around the calcium sites but are not directly involved as ligands. Each of these charges is found to contribute approximately 7 kJ mol-1 to the free energy of binding of two Ca2+ ions and to affect the cooperativity of Ca2+ binding. The influence of surface charges on ion binding to proteins may be more common than generally supposed and could have important consequences for protein function.     

An Improved Genetic Algorithm for Problem of Genome Rearrangement

In view of the fact that the problem of sorting unsigned permutation by reversal is NP-hard, while the problem of sorting signed permutation by reversal can be solved easily, in this paper, we first transform an unsigned permutation of length n,π （π1 ,… ,πn）, into a set S（π） containing 2^n signed permutations, so that the reversal distance of π is equal to the reversal distance of the optimal signed permutation in S（π）. Then analyze the structural features of S（π） by creating a directed graph and induce a new computing model of this question. Finally, an improved genetic algorithm for solving the new model is proposed. Experimental results show that the proposed model and algorithm is very efficient in practice.     

Quantum chemical studies on tuning the second-order nonlinear optical molecular switching of triarylborane derivatives

In this work, density functional theory (DFT) combined with the finite field (FF) method has been adopted to analyze the second-order nonlinear optical (NLO) properties of the triarylborane (TAB) derivatives obtained by introducing different inductive electron groups into the phenylene ring of the TAB (RTAB, where R=2-C6H5-C2B10H10(1),R=F(2), R=Me(3),R=NO2(4),R=NH2(5)). The static first hyperpolarizabilities (βtot) of the RTAB molecules can be switched by binding one F- to the boron center (RTAB′) or one-electron reduction (RTAB"). The DFT-FF calculations show that the βtot values of 2′, 3′ and 5′ decrease while those of 1′ and 4′ increase compared with the values of their neutral molecules, which was attributed to the fact that the charge transfers of 2, 3 and 5 become smaller and those of 1 and 4 become larger by binding one F- ion to the boron center, according to time-domain DFT (TD-DFT) analysis. However, the incorporation of one electron enhances the second-order NLO properties of the RTAB molecules remarkably, especially for system 1. It is notable that the βtot value of reduced form 1″ is 508.69×10-30 esu, i.e. about 578 times larger than that of system 1. Frontier molecular orbital (FMO) and natural bond orbital (NBO) analyses suggest that the reversal of the charge distribution between the neutral molecules and their reduced forms leads to low HOMO-LUMO energy gaps (E0) and thus large βtot values for the reduced forms.     

Isotope effect of the stereodynamics in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl

Using a new ground-state ab initio potential energy surface reported by Deskevich et al., the product polarizations in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl were studied by employing the quasi-classical trajectory method. At a collision energy of 10 kcal/mol, the four generalized polarization-dependent differential cross-sections (2π/σ)(dσ₀₀/dω _t ), (2π/σ)(dσ₂₀/dω _t ), (2π/σ)(dσ₂₂₊/dω _t ) and (2π/σ)(dσ₂₁₋/dω _t ) were calculated in the center-of-mass frame. The distribution of the angle between k and j′, P(θ _r ), the distribution of the dihedral angle denoting the k-k′-j′ correlation, P(φ _r ), and the angular distribution of the product rotational vectors in the form of polar plots P(θ _r , φ _r ) were also calculated. The evident influence of isotope substitution on the product polarization is revealed. This effect may result from the different mass factors of the two reactions.     

A theoretical study of the proton transfer process in the spin-forbidden reaction ^1HNO（^1A＇） ＋ OH^-→^ 3NO^-（^3∑^-） ＋ H2O

The spin-forbidden reaction 1HNO（^1A＋OH^-→3NO^-（^3∑^-）＋H2O has been extensively explored using vari- ous CASSCF active spaces with MP2 corrections in several basis sets. Natural bond orbital （NBO） analysis, together with the NBO energetic （deletion） analysis, indicates that the two isomers have nearly equal total energy and could compete with each other in the title reaction. More significantly, the singlet/triplet surface crossing regions have been examined and the spin-orbit coupling （SOC） and energetics have been computed. The computational results indicate that the SOC is very large at the crossing point T1/S0 trans （ca. 40.9 cm^-1）. Moreover, the T1/S0 trans has a low energy of 10.67 kcal/mol relative to that of trans-So. Therefore, the surface crossing to the triplet state seems much more efficient at the T1/S0 trans region along the minimum energy path （MEP）, However, The values of single （P1^ISC） and double （P2^ISC） passes estimated at T1/S0 trans show that the ISC occurs with a little probability.     

Itinerant-electron metamagnetic transition and giant magnetic entropy change in La0.8Ce0.2Fe11.4Si1.6 compound

Iron-based rare-earth intermetallic compounds LaFe13?xSix (1.2≤x≤2.6) and CeFe13?xSix (2.4≤x≤2.6) both have the cubic NaZn13-type structure with Fm3c(Oh6) space-group symmetry[1―3]. Fujita et al. [4] demonstrated that the cubic NaZn13-type LaFe13?xSi     

Roles of Phe58 residue in stabilizing structure of cytochrome b<Subscript>5</Subscript>

To understand effect of π-stacking interactions between the side chain of aromatic amino acids and the porphyrin ring on structures and properties in cytochrome b₅ (cyt b₅), the Phe58 residue was mutated to tyrosine and tryptophan, respectively by site-directed mutagenesis. The denaturation of cyt b₅ F58W and F58Y toward guanidine hydrochloride was examined by UV-visible and fluorescence spectroscopy. The kinetics of heme transfer reactions between apo-myoglobin and the mutants were studied. The results indicated that the mutation of F58 residue for Y58 or W58 reduced the interaction between of peptide and the heme group, resulting in decrease of the T _m and C _m values of the proteins, increase of the heme transfer reaction rate, and shifts of the redox potential.     

Grafting of protein-protein binding sites

A strategy for grafting protein-protein binding sites is described. Firstly, key interaction residues at the interface of ligand protein to be grafted are identified and suitable positions in scaffold protein for grafting these key residues are sought. Secondly, the scaffold proteins are superposed onto the ligand protein based on the corresponding C_α and C_β atoms. The complementarity between the scaffold protein and the receptor protein is evaluated and only matches with high score are accepted. The relative position between scaffold and receptor proteins is adjusted so that the interface has a reasonable packing density. Then the scaffold protein is mutated to corresponding residues in ligand protein at each candidate position. And the residues having bad steric contacts with the receptor proteins, or buried charged residues not involved in the formation of any salt bridge are mutated. Finally, the mutated scaffold protein in complex with receptor protein is co-minimized by Charmm. In addition, we deduce a scoring function to evaluate the affinity between mutated scaffold protein and receptor protein by statistical analysis of rigid binding data sets.     

Preparation of Ln3-xEuxS4 （Ln=Ce,Pr, and Nd） ceramics by pressureless sintering

The preparation of ternary rare earth sulfides of Ln3-xEuxS4 （Ln = Ce, Pr, and Nd） ceramics was investigated, and the effect of Eu substitution on Ln3-xEuxS4 ceramics was also studied. Ln3-xEuxS4 powders were synthesized by the sulfurization of their oxide powders using carbon disulfide gas. Ln3-xEuxS4 ceramics were sintered by pressure-less sintering method. All pressureless sintered Ln3-xEuxS4 ceramics crystallized in y-phase. It was found that Eu substitution could improve the density of Ln3-xEuxS4 ceramics. Furthermore, Eu substitution might narrow the optical band gaps of Ln3-xEuxS4 ceramics.     

盐胁迫对主要造林树种种子活力及幼苗生理特性的影响

在水培条件下进行刺槐（Ｒｏｂｉｎｉａｐｓｅｕｄｏａｃａｃｉａ）、马尾松（Ｐｉｎｕｓｍａｓｏｎｉａｎａ）、水杉（Ｍｅｔａｓｅｑｕｏｉａｇｌｙｐｔｏｓｔｒｏｂｏｉｄｅｓ）种子和幼苗的耐盐性试验。盐浓度为０．０％,０．１％,０．２％,０．３％,同时用２５０×１０－６多效唑（ＭＥＴ）测定预处理种子后的耐盐性。结果表明：盐浓度越大,种子发芽势及发芽率越低,简化苗木活力指数（ＳＶＩＳ）越小;ＭＥＴ对种子发芽势、发芽率及ＳＶＩＳ有抑制作用。但盐浓度越大,种子发芽率、ＳＶＩＳ越大;根茎比随盐浓度的增加而降低,ＭＥＴ有增加根茎比值的趋势;幼苗体内游离脯氨酸含量随盐浓度增加而增加,ＭＥＴ能提高脯氨酸的含量;在试验盐浓度下,刺槐、马尾松耐盐能力为０．２％～０．３％,水杉０．１％～０．２％。在沙培条件下,用２５０×１０－６硼酸,０．３％氯化钙和２５０×１０－６ＭＥＴ处理刺槐、湿地松（Ｐｉｎｕｓｅｌｉｏｔｉｉ）、侧柏（Ｐｌａｔｙｃｌａｄｕｓｏｒｉｅｎｔａｌｉｓ）种子,其耐盐能力增强。其中,氯化钙处理湿地松效果较好;硼酸处理侧柏效果好,ＭＥＴ处理居中。３种处理对刺槐的耐盐能力影响不大。     

Spectroscopic investigation of the interaction between human serum albumins and 10-hydroxycamptothecin

The binding reaction between 10-hydroxycamptothecin (10-HCPT) and human serum albumins (HSA) is studied by means of fluorescence spectroscopy, UV-Vis absorption spectrum, 1H NMR spectrum, and molecular simulation. The results indicate that the binding reaction of 10-HCPT and HSA is a single static quenching process, and the binding equilibrium constant for 10-HCPT binding with HSA is estimated K ₀= 4.93×10⁴ L · mol⁻¹ at 25 °C with the molar ratio of 1:1. The distance (r) and energy transfer efficiency (E) between donor (HSA) and acceptor (10-HCPT) are obtained as follows, r =3.51 nm; E =0.27. The enthalpy change (ΔH ^⦵) and entropy change (ΔS ^⦵) are calculated at different temperatures, and the hydrophobic force and shidipole force are the functions in the reaction. The results show that 10-HCPT binds within the subdomain II A of HSA by the hydrophobic force, and the 10-OH and 20-OH of 10-HCPT bind with both residue Leu-238 of HSA and Ala 291 of HSA by hydrogen bonds. Biography: LI Guizhi(1962–), female, Associate professor, research direction: organic analysis.     

Preparation and characterization of γ-La<Subscript>2</Subscript>S<Subscript>3</Subscript> nanoparticles from thermal decomposition

To synthesize pure γ-La₂S₃ at lower temperature, lanthanide complex La(Et₂S₂CN)₃·phen, containing La-S bond, was chosen as the precursors to decompose. The obtained samples were characterized by X-ray power diffraction (XRD), field-emission scanning electron microscopy (FE-SEM) with an energy dispersive spectrometer and UV-Vis diffuse reflectance spectra. The decomposition mechanism of the lanthanide complex was studied by thermogravimetric analyses (TGA). The results show that the obtained samples are cubic phase particles with sizes among 20–50 nm and the band gap is 2.97 eV, which is bigger than that of its bulk crystal. TG/DTG results indicate that La(Et₂S₂CN)₃·phen decomposed to γ-La₂S₃ via La₄(Et₂S₂CN)₃ as an intermediate product.     

An approach to Hang Seng Index in Hong Kong stock market based on network topological statistics

THE STOCK MARKET IS A STRONGLY FLUCTUATING AND INTER- ACTING COMPLEX SYSTEM. IN A STOCK MARKET, A SINGLE NUMBER, NAMELY THE STOCK INDEX, COMPACTLY CHARACTER- IZES ITS PERFORMANCE. THE FLUCTUATIONS OF THE STOCK IN- DEX BRING ABOUT AN EVOLVING COMPLEX SYSTE…     

New crystal structure of molecular complex 1-piperidine carboxylate-piperidinium-H<Subscript>2</Subscript>O studied by X-ray single crystal diffraction

Piperidine absorbs CO2 and H2O in air to form a molecular complex： piperidium-l-piperidinecarboxylate-H2O. The structure of the complex was characterized by X-ray single crystal diffraction. The crystal structure was determined to be triclinic, space group P1^-with a=0.648 6（8） nm, b=0.809 200） nm, c= 1.357 1（16） nm, a=96.96706）°, β =102.506（15）°,γ=104.202 05）°, Z=2. The complex is stabilized via five hydrogen bonds between the three components, N-O electrostatic interaction and O-O interaction （electron transfer） betweenl-piperidinecarboxylate and H2O. Due to electron transference of carbamate ion, the oxygen atom in water molecule is strongly negatively charged and the O-H bond is considerably shorter than that of the free molecule of water. The formation of the molecular complex is a reversible process and will decompose upon heating. The mechanism of formation and stabilization is further investigated herein.     

Average widths and optimal recovery of multivariate Besov classes inL p (Rd)

Some weak asymptotic results for average σ-K width and average σ_L width of the isotropic Besov classes S r pθB(R d), S r pθb(R d) and the anisotropic Besov classes S r pθB(R d), S r pθb(R d) in L p(R d) (1≤p<∞) are obtained, and the corresponding weak asymptotic optimal subspaces are identified. Furthermore, the weak asymptotic behavior of optimal recovery is established for the isotropic Besov classes S r pθB(R d) in L p(R d) (1≤p≤∞).     

蛋白质系统突变分析及系综优化算法的计算机实现

蛋白质突变分析是研究蛋白质活性位点、蛋白质相互作用分析及蛋白质功能的重要手段,由于常规的实验方法费时费力,计算机模拟蛋白质位点系统突变,并对突变的效果作合理的评价就显得尤为重要.介绍了计算机模拟蛋白质位点系统突变的实现方法,利用系综优化算法对各突变体的自由能进行计算,并提出合理的评估标准.与现有的生物学实验结果相比较,计算机模拟计算的正确率为69.23%,假阳性率为30.77%.     

New method on constructing analytic potential function of diatomic molecules

A new method on constructing analytical potential energy functions is presented, and then a relatively universal analytical potential energy function for precisely calculating the spectra of diatomic molecules and ions is derived. Furthermore, six kinds of common potential energy curves containing three main potential curves i.e. steady state, metastable state and repulsive state are obtained from this potential energy function. Finally, spectroscopic parameters of thirteen diatomic molecules and ions including BeD-X ² Σ ⁺, BeT-X ² Σ ⁺ and Na₂-X ¹ Σ _g ⁺ etc are calculated by using the potential function, as a consequence, all calculation results are in good agreement with experimental data. Biography: YU Changfeng (1962–), male, Associate professor, research direction: theoretical physics.