Isosteres of peptides: boron analogs as dipolar forms of α‐amino acids – a theoretical study

Modification of peptides to produce peptidomimetics is of great interest, with the aim of designing potent, selective, and metabolically stable analogs having certain conformational properties. Organoboranes have been reported in the literature with a wide range of therapeutic applications. One of the therapeutically important class of molecules is amine‐carboxyboranes derived from amino acids by replacement of the Cα atom of an amino acid/peptide by boron. The conformational preferences of these peptides, with respect to backbone ω, ?, and ψ torsion angles, have been investigated by theoretical calculations. The amide bond in these molecules has the same geometry in the ground and transition states as the natural peptides. However, the boron isosteres of glycine and alanine peptides are less structured than their natural derivatives, but are distinguished by structures with a positive value for the ? angle, which is normally disfavored for natural peptides. This property could be used to build peptides with a geometry not usually seen in natural peptides. Copyright © 2007 John Wiley & Sons, Ltd.     

炉液倾动重心近似计算的数学分析

为给转炉设计提供依据,需要计算炉液倾动的重心.利用数学方法将实际问题进行简化,通过分析炉液倾动过程中变量间的相互关系,来确定每个倾动角度对应情况下的液面位置.利用数学中三重积分的有关应用,进一步得出转炉在每个倾动角度为α∈(0,π2)时的重心计算方法及相关结论,在理论上为工程计算重心的方法提供参考.     

The spectrum of BSA(v, 3, λ; α) with α = 2,3

In this article, a kind of auxiliary design BSA^* for constructing BSAs is introduced and studied. Two powerful recursive constructions on BSAs from 3‐IGDDs and BSA^*s are exploited. Finally, the necessary and sufficient conditions for the existence of a BSA(v, 3, λ; α) with α = 2, 3 are established. © 2006 Wiley Periodicals, Inc. J Combin Designs 15: 61–76, 2007     

Characterization of reduced iso‐α‐acids derived from hops (Humulus lupulus) by NMR

Reduced forms of iso‐α‐acids (isohumulones), used in modern beer brewing were separated and characterized by ¹H and ¹³C NMR spectroscopy. Components from mixtures of rho‐iso‐α‐acids, tetrahydro‐iso‐α‐acids, and hexahydro‐iso‐α‐acids were isolated using high‐performance liquid chromatography (HPLC) and analyzed by use of one‐ and two‐dimensional NMR experiments. The data presented assign the identities of the main peaks in the HPLC traces for the reduced iso‐α‐acids. Previous tentative assignments regarding the cis and trans configurations and the structures of the acyl residues of the reduced iso‐α‐acids were confirmed and extensive NMR assignments were made. Furthermore, the previously unknown stereochemistry in the C‐4 side‐chain of the rho‐ and hexahydro‐iso‐α‐acids was assigned. Copyright © 2003 John Wiley & Sons, Ltd.     

Molecular dynamics simulation of P-V-T relationship of ZnO with rock-salt structure using pair-wise interactions

Molecular dynamics (MD) method is used to investigate the behavior of the pressure-volume-temperature (P-V-T) relationship, lattice constant and thermal expansivity for ZnO with rock-salt structure at high pressures and temperatures. The interionic potential is taken to be the sum of pair-wise additive Coulomb, van der Waals attraction, and repulsive interactions. The isothermal and isobaric properties are discussed from the corresponding P-V-T relationship, and it is shown that the MD simulation is successful in reproducing the measured volumes of ZnO over a wide range of temperature and pressure. Meanwhile, the equations of state parameters including lattice constant, linear thermal expansion coefficient, and isothermal bulk modulus are calculated and compared with the available experimental data and the latest theoretical results. At an extended pressure and temperature range, P-V-T relationship, lattice constant, and linear thermal expansion coefficient have been predicted. The structural and thermodynamic properties of ZnO with rock-salt structure are summarized in the pressure 0-100 GPa ranges and the temperature up to 3100 K.     

Foams and surface rheological properties of β-casein, gliadin and glycinin

Interfacial rheological properties and their suitability for foam production and stability of two vegetable proteins were studied and compared to β-casein. Proteins used ranged from flexible to rigid/globular in the order of β-casein, gliadin and soy glycinin. Experiments were performed at pH 6.7. Network forming properties were characterised by the surface dilational modulus (determined with the ring trough) and the critical falling film length (L_still) at which a stagnant protein film will break. Gliadin had the highest dilational modulus, followed by glycinin and β-casein, whereas glycinin formed the strongest film against fracture in the overflowing cylinder. The rate of decrease in the surface tension was studied at the air–water (Wilhelmy plate method) and the oil–water interface (bursting membrane) and the dynamic surface tension during compression and expansion in the caterpillar. Gliadin had the lowest equilibrium interfacial tensions and β-casein the lowest dynamic surface tension during expansion. Hardly any foam could be formed at a concentration of 0.1 g/l by shaking. At a concentration of 1.4 g/l most foam was formed by β-casein, followed by gliadin and glycinin. It seems that in the first place the rate of adsorption is important for foam formation. For the vegetable proteins, adsorption was slow. This resulted in lower foamability, especially for glycinin.     

On the Stability of Bifurcation Diagrams of Vanishing Flattening Points

On a smooth surface in Euclidean 3-space, we consider vanishing curves whose projections on a given plane are small circles centered at the origin. The bifurcations diagram of a parameter-dependent surface is the set of parameters and radii of the circles corresponding to curves with degenerate flattening points. Solving a problem due to Arnold, we find a normal form of the first nontrivial example of a flattening bifurcation diagram, which contains one continuous invariant.     

Analysis of (π K<Superscript>+</Superscript>) and (K<Superscript>-</Superscript>, K<Superscript>+</Superscript>) hypernuclear production spectra in distorted-wave impulse approximation

We study the hyperon-nucleus potential with distorted-wave impulse wave approximation (DWIA) using the Green's function method. In order to include the nucleon and hyperon potential effects in Fermi averaging, we introduce the local optimal momentum approximation of target nucleons. We can describe the quasi-free Λ , Σ and Ξ production spectra in a better way than in the standard Fermi-averaged t -matrix treatments.     

Charge density fluctuation of low frequency in a dusty plasma

The charge density fluctuation of low frequency in a dusty plasma, which is derived from the longitudinal dielectric permittivity of the dusty plasma, has been studied by kinetic theory. The results show that theP value, which describes the relative charge density on the dust in the plasma, and the charging frequency of a dust particle Ω _c , which describes the ratio of charge changing of the dust particles, determine the character of the charge density fluctuation of low frequency. For a dusty plasma ofP≪1, when the charging frequency Ω _c , is much smaller than the dusty plasma frequency ω_d, there is a strong charge density fluctuation which is of character of dust acoustic eigenwave. For a dusty plasma ofP≫1, when the frequency Ω _c , is much larger than ω _d there are weaker fluctuations with a wide spectrum. The results have been applied to the ionosphere and the range of radius and density of dust particles is found, where a strong charge density fluctuation of low frequency should exist.     

泛代数的二次扩张

在本文中引入了泛代数的二次扩张的概念，解决了ＴＵ－ＥＣ（Ａ）和ＵＴ－ＥＣ（Ａ）的存在、真类和基数问题，范畴ＴＵ－ＥＣ（Ａ）（及ＵＴ－ＥＣ（Ａ）），并得到了有关二次扩张的几个同构定理，还对一点二次扩张作了讨论。