Coupling the folding of homologous proteins

The empirical observation that homologous proteins fold to similar structures is used to enhance the capabilities of an ab initio algorithm to predict protein conformations. A penalty function that forces homologous proteins to look alike is added to the potential and is employed in the coupled energy optimization of several homologous proteins. Significant improvement in the quality of the computed structures (as compared with the computational folding of a single protein) is demonstrated and discussed.     

Flow modelling within non-homogeneous packings: The structural macro-correlations

The pressure drop and the fluid velocity profiles were investigated experimentally and numerically in the model packings of complex geometry. The numerical estimations were performed by means of the hybrid method involving the use of structural macro-correlations. In this paper it has been demonstrated on several examples that the structural macro-correlations allow to predict the macro-scale flow behaviour in non-homogeneous packings. Finally, the recent mechanistic approaches to flow modelling in packed tubes of low tube-to-particle diameter ratio have been discussed.     

Prediction of plastic deformation under contact condition by quasi-static and dynamic simulations using explicit finite element analysis

We compared the quasi-static and dynamic simulation responses on elastic-plastic deformation of advanced alloys using Finite element (FE) method with an explicit numerical algorithm. A geometrical model consisting of a cylinder-on-flat surface contact under a normal load and sliding motion was examined. Two aeroengine materials, Ti-6Al-4V and Super CMV (Cr-Mo-V) alloy, were employed in the FE analysis. The FE model was validated by comparative magnitudes of the FE-predicted maximum contact pressure variation along the contact half-width length with the theoretical Hertzian contact solution. Results show that the (compressive) displacement of the initial contact surface steadily increases for the quasi-static load case, but accumulates at an increasing rate to the maximum level for the dynamic loading. However, the relatively higher stiffness and yield strength of the Super CMV alloy resulted in limited deformation and low plastic strain when compared to the Ti-6Al-4V alloy. The accumulated equivalent plastic strain of the material point at the initial contact position was nearly a thousand times higher for the dynamic load case (for example, 6.592 for Ti-6Al-4V, 1.0 kN) when compared to the quasi-static loading (only 0.0072). During the loading step, the von Mises stress increased with a decreasing and increasing rate for the quasi-static and dynamic load case, respectively. A sudden increase in the stress magnitude to the respective peak value was registered due to the additional constraint to overcome the static friction of the mating surfaces during the sliding step.