Calculations of atomic dynamics in simple liquid metals

2nd International Workshop on Amorphous and Nanostructured Chalcogenides -- JUN 20-24, 2005 -- Sinaia, ROMANIAWe present several dynamical properties of liquid Li, Rb, and Cs near their melting points. They have been evaluated within the framework of the mode-coupling theory, using a self-consistent scheme that uses as input data only the static structure functions and the interatomic pair potantials of the simple liquid metals. In this work we have used the interatomic pair potential which is derived from second order perturbation theory with Fiolhais electron-ion pseudopotential. We carried out theoretical results to compute single-particle and collective time-dependent properties of liquid metals, and thereby to calculate their self diffusion constants. We have discussed our results in comparison with both experiment and molecular dynamics simulation.Minist Educ & Res,ROMGAZ S

Modelling study of liquid chalcogenide of Se20Te80 alloy depending on temperature

The structural properties of the liquid chalcogenicle of Se20Te80 alloy have been calculated using Reverse Monte Carlo (RMC) modelling technique at three thermodynamic states which are at 420 degrees C, 530 degrees C and 650 degrees C. The quality of models has been improved using fitting procedure to neutron diffraction data. The atomic configurations and bond angle distributions of these systems have been calculated. The static structural functions of the liquid chalcogenide alloy belong to the resulting model where used plausible constraints have been compared with available experimental values. Finally, the obtained results correspond to related thermodynamic states show that the RMC modelling technique can be used to product three-dimensional atomic configurations

Modifying inter-cistronic sequence significantly enhances IRES dependent second gene expression in bicistronic vector: Construction of optimised cassette for gene therapy of familial hypercholesterolemia

Internal ribosome entry site (IRES) sequences have become a valuable tool in the construction of gene transfer and therapeutic vectors for multi-cistronic gene expression from a single mRNA transcript. The optimal conditions for effective use of this sequence to construct a functional expression vector are not precisely defined but it is generally assumed that the internal ribosome entry site dependent expression of the second gene in such as cassette is less efficient than the cap-dependent expression of the first gene. Mainly tailoring inter-cistronic sequence significantly enhances IRES dependent second gene expression in bicistronic vector further in construction of optimised cassette for gene therapy of familial hypercholesterolemia. We tailored the size of the inter-cistronic spacer sequence at the 5′ region of the internal ribosome entry site sequence using sequential deletions and demonstrated that the expression of the 3′ gene can be significantly increased to similar levels as the cap-dependent expression of the 5’ gene. Maximum expression efficiency of the downstream gene was obtained when the spacer is composed of 18–141 base pairs. In this case a single mRNA transcriptional unit containing both the first and the second Cistron was detected. Whilst constructs with spacer sequences of 216 bp or longer generate a single transcriptional unit containing only the first Cistron. This suggests that long spacers may affect transcription termination. When the spacer is 188 bp, both transcripts were produced simultaneously in most transfected cells, while a fraction of them expressed only the first but not the second gene. Expression analyses of vectors containing optimised cassettes clearly confirm that efficiency of gene transfer and biological activity of the expressed transgenic proteins in the transduced cells can be achieved. Furthermore, Computational analysis was carried out by molecular dynamics (MD) simulation to determine the most emerges as viable containing specific binding site and bridging of 5′ and 3′ ends involving direct RNA-RNA contacts and RNA-protein interactions. These results provide a mechanistic basis for translation stimulation and RNA resembling for the synergistic stimulation of cap-dependent translation.Umm Al-Qura University and the King Abdulaziz City for Science and Technology, Kingdom of Saudi Arabi

Ionic liquids and their heating behaviour during microwave irradiation - a state of the art report and challenge to assessment

The association of education, tobacco smoking, alcohol consumption, and interleukin-2 (IL-2 +114 and -384) and -6 (IL-6 -174) DNA polymorphisms with head and neck squamous cell carcinoma (HNSCC) was investigated in a cohort study of 445 subjects. IL-2 and IL-6 genotypes were determined by real-time PCR. Cox regression was used to estimate hazard ratios (HR) and 95% confidence intervals (95%CI) of disease-specific survival according to anatomical sites of the head and neck. Mean age was 56 years and most patients were males (87.6%). Subjects with 5 or more years of schooling had better survival in larynx cancer. Smoking had no effect on HNSCC survival, but alcohol consumption had a statistically significant effect on larynx cancer. IL-2 gene +114 G/T (HR = 0.52; 95%CI = 0.15-1.81) and T/T (HR = 0.22; 95%CI = 0.02-3.19) genotypes were associated with better survival in hypopharynx cancer. IL-2 +114 G/T was a predictor of poor survival in oral cavity/oropharynx cancer and larynx cancer (HR = 1.32; 95%CI = 0.61-2.85). IL-2 -384 G/T was associated with better survival in oral cavity/oropharynx cancer (HR = 0.80; 95%CI = 0.45-1.42) and hypopharynx cancer (HR = 0.68; 95%CI = 0.21-2.20), but an inverse relationship was observed for larynx cancer. IL-6 -174 G/C was associated with better survival in hypopharynx cancer (HR = 0.68; 95%CI = 0.26-1.78) and larynx cancer (HR = 0.93; 95%CI = 0.42-2.07), and C/C reduced mortality in larynx cancer. In general, our results are similar to previous reports on the value of education, smoking, alcohol consumption, and IL-2 and IL-6 genetic polymorphisms for the prognosis of HNSCC, but the risks due to these variables are small and estimates imprecise