Studies on the Molecular Chain Conformation Stability of Aminated Konjac Glucomannan

Konjac glucomannan （KGM） was aminated by 2-chloroethyl-amine （CEA） as reagent so as to study the influence of concentration of CEA （based on the amount of KGM）, concentration of NaOH, reaction time and temperature on the extent of amination. And the molecular simulation technology was adopted to analyze the conformation stability of aminate （AKGM）. The results indicate that when the amount of CEA is higher, the extent of amination is higher. The optimum concentration of NaOH, reaction time and temperature are 10% NaOH, 70 ℃ and 45 rain, respectively. IR shows KGM is successfully aminated. The conformation of AKGM is in a random clew-like shape.

RELATIVE CONFORMER STABILITY OF OPEN-CHAIN PHOSPHANE:A PM3 STUDY

The geometry and the energy of conformers of PnHn+2(n=2-9) have been studied with PM3 method. It is concluded that gauche interaction between adjacent lone electron pairs and gauche interaction between P-H bond with adjacent P-P bond are important for predicting the stable conformer of open-chain phosphoanes.

Gas Phase Conformations of Tetrapeptide Glycine-Phenylalanine- Glycine-Glycine

Systematic search of the potential energy surface of tetrapeptide glycine-phenylalanine- glycine-glycine （GFGG） in gas phase is conducted by a combination of PM3, HF and BHandHLYP methods. The conformational search method is described in detail. The relative electronic energies, zero point vibrational energies, dipole moments, rotational constants, vertical ionization energies and the temperature dependent conformational distributions for a number of important conformers are obtained. The structural characteristics of these conformers are analyzed and it is found that the entropic effect is a dominating factor in determining the relative stabilities of the conformers. The measurements of dipole moments and some characteristic IR mode are shown to be effective approaches to verify the theoreti- cal prediction. The structures of the low energy GFGG conformers are also analyzed in their connection with the secondary structures of proteins. Similarity between the local structures of low energy GFGG conformers and the α-helix is discussed and many β- and γ-turn local structures in GFGG conformers are found.

Capsid destabilization and epitope alterations of human papillomavirus 18 in the presence of thimerosal

Thimerosal has been widely used as a preservative in drug and vaccine products for decades.Due to the strong propensity to modify thiols in proteins,conformational changes could occur due to covalent bond formation between ethylmercury(a degradant of thimerosal)and thiols.Such a conformational change could lead to partial or even complete loss of desirable protein function.This study aims to investigate the effects of thimerosal on the capsid stability and antigenicity of recombinant human papillomavirus(HPV)18 virus-like particles(VLPs).Dramatic destabilization of the recombinant viral capsid upon thimerosal treatment was observed.Such a negative effect on the thermal stability of VLPs preserved with thimerosal was shown to be dependent on the thimerosal concentration.Two highly neutralizing antibodies,13H12 and 3C3,were found to be the most sensitive to thimerosal treatment.The kinetics of antigenicity loss,when monitored with 13H12 or 3C3 as probes,yielded two distinctly different sets of kinetic parameters,while the data from both monoclonal antibodies(mAbs)followed a biphasic exponential decay model.The potential effect of thimerosal on protein function,particularly for thiolcontaining proteinaceous active components,needs to be comprehensively characterized during formulation development when a preservative is necessary.

A Test for Stabilization of an Oligomeric Protein by Introduction of Aromatic Residues into the Interface

The design of variants to enhance conformational stability of proteins is an important aspect of protein engineering. Oligomeric proteins are often stabilized by aromatic clusters located within the subunit interfaces. In the present study, the authors constructed five variants of Ps3aHSD （Pseudomonas sp. B-0831 3a-hydroxysteroid dehydrogenase） in which one or two residues at the dimer interface were replaced with aromatic residues, and examined the effects of introducing aromatic residues in this region on protein thermostability. Under their experimental conditions, all variants formed dimers, similar to wild-type Ps3aHSD. Thermal denaturation experiments indicated that Tm of all variants was 0.2-16.2 °C lower than that of wild-type protein, indicating less stable thanwild-type protein. The results collectively suggest that aromatic residues of natural oligomeric proteins are strictly posted in the interface to facilitate optimal interactions and avoid conformational strain.

An efficient Galerkin meshfree formulation for shear deformable beam under finite deformation

This paper proposes a geometrically nonlinear total Lagrangian Galerkin meshfree formulation based on the stabilized conforming nodal integration for efficient analysis of shear deformable beam.The present nonlinear analysis encompasses the fully geometric nonlinearities due to large deflection,large deformation as well as finite rotation.The incremental equilibrium equation is obtained by the consistent linearization of the nonlinear variational equation.The Lagrangian meshfree shape function is utilized to discretize the variational equation.Subsequently to resolve the shear and membrane locking issues and accelerate the computation,the method of stabilized conforming nodal integration is systematically implemented through the Lagrangian gradient smoothing operation.Numerical results reveal that the present formulation is very effective.

Oxidation behaviors of Ni-Cr-Al superalloy foams at 1 000 °C in air

The oxidation behaviors of Ni-16Cr-xAl （x=4.5%, 9.0%, mass fraction） superalloy foams in air at 1000℃ were investigated. The effects of AI content on the resistance to high temperature oxidation were examined. The oxidation mechanisms of the foams were discussed. The results show that the resistance to the oxidation of the Ni-16Cr-xA1 based alloy at 1 000 ℃ increases with the content of A1 increasing from 4.5% to 9.0%. Complex oxide products are formed on the surface of the superalloy foams after the oxidation. Cr203 and A1203 are the predominant oxides for the scales of the foams with 4.5% A1 and 9% A1, respectively. Excellent high temperature oxidation resistance and superior pore conformation stability for the Ni-16Cr-xA1 based superalloy foam with 9% A1 can be mainly attributed to the formation of relatively continuous and protective A1203 oxides on the surface of the foam.

Kinematic Shakedown Analysis for Strain-Hardening Plates with the C1 Nodal Natural Element Method

This paper proposes a novel numerical solution approach for the kinematic shakedown analysis of strain-hardening thin plates using the C^(1)nodal natural element method(C^(1)nodal NEM).Based on Koiter’s theorem and the von Mises and two-surface yield criteria,a nonlinear mathematical programming formulation is constructed for the kinematic shakedown analysis of strain-hardening thin plates,and the C^(1)nodal NEM is adopted for discretization.Additionally,König’s theory is used to deal with time integration by treating the generalized plastic strain increment at each load vertex.A direct iterative method is developed to linearize and solve this formulation by modifying the relevant objective function and equality constraints at each iteration.Kinematic shakedown load factors are directly calculated in a monotonically converging manner.Numerical examples validate the accuracy and convergence of the developed method and illustrate the influences of limited and unlimited strain-hardening models on the kinematic shakedown load factors of thin square and circular plates.

Three dimensional efficient meshfree simulation of large deformation failure evolution in soil medium

An efficient Galerkin meshfree formulation for three dimensional simulation of large deformation failure evolution in soils is presented. This formulation utilizes the stabilized conforming nodal integration, where for the purpose of stability and efficiency a Lagrangian smoothing strain at nodal point is constructed and thereafter the internal energy is evaluated nodally. This formulation ensures the linear exactness, efficiency and spatial stability in a unified manner and it makes the conventional Galerkin meshfree method affordable for three dimensional simulation. The three dimensional implementation of stabilized conforming nodal integration is discussed in details. To model the failure evolution in soil medium a coupled elasto-plastic damage model is used and an objective stress integration algorithm in combination of elasto-damage predictor and plastic corrector method is employed for stress update. Two typical numerical examples are shown to demonstrate the effectiveness of the present method for modeling large deformation soil failure.