BACKGROUND The purpose of this study was to develop, characterize, and investigate a molecular inclusion complex containing rifaldazine with good solubility and antibacterial activity. METHODS Rifaldazine, a lipophilic molecule, was encapsulated into the hydrophobic cavity of β-cyclodextrin to form a molecular inclusion complex (RAABCD) with good solubility. RAABCD was prepared in a short tim...

In this study, computational synthesis of carbon nanostructures' derivatives with TATB or 2,4,6-triamino-1,3,5- trinitrobenzene , which is an energetic substance in the temperature range of 300-400 K were evaluated by density functional theory method. In this regard, at the outset, the substances in the both sides of intended reactions for forming the desired products were optimized geometrical...

Recently, it has been shown that the size quantization of itinerant electrons in an ultra thin metal film plays an important role in the early formation stages and kinetic stabiliy of thin films. This Quantum Size Effect(QSE) also brings about a lot of new interesting physical and chemical properties of thin film. In this paper, I will give a brief introduction to the mechanism of QSE and talk ...

In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. To this purpo...

The sequential changes occurring with cancer progression are now being harnessed with therapeutic intent. Yet, there is no understanding of the chemical thermodynamics of proteomic changes associated with cancer progression/ cancer stage. This manuscript reveals a strong correlation of a chemical thermodynamic measure (known as Gibbs free energy) of protein-protein interaction networks for seve...

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

Thermodynamic analysis on the acidogenesis of lactose was performed to evaluate the different acidogenic patterns and mechanisms by using Gibbs free energy calculation. Batch acidogenesis of lactose was investigated by using an enriched culture at 37 degrees C, pH 5.5 and varied substrate levels. In addition to usual acidogenic products, i-butyrate, valerate, i-valerate, caproate, and propanol ...

emissions from fossil fuel combustion pose a serious threat to public health and =pose the need for animproved monitoring of polycyclic aromatic hydrocarbons (pars), a major class of persistent organicpollutants. for this purpose the present study reports an investigation of the electronic structure of pyrene byuse of different chemical models we also made a comparison between different chemica...

We study the fluctuations of the free energy and overlaps of n replicas for the p-spin Sherrington-Kirkptarick and Hopfield models of spin glasses in the high temperature phase. For the first model we show that at all inverse temperatures β smaller than Talagrand’s bound βp the free energy on the scale N1−(p−2)/2 converges to a Gaussian law with zero mean and variance βp!/2; and that the law of...

We examine several variational methods for determining bounds on the free energy of model crystalline phases, as applied to hard spheres in one and three dimensions. Celland harmonic-based reference systems are considered. Methods that provide the tightest bounds on the free energy are similar in form to free-energy perturbation, and are prone to inaccuracy from inadequate sampling. Gibbs–Bogol...