kaolin-so3h as a new solid acid is prepared via reaction of kaolin and chlorosulfonic acid. this natural based catalyst is very inexpensive and easy available. imidazoles are an important class of heterocycles being the core fragment of different natural products and biological systems such as anti-allergic, anti-inflammatory, analgesic, antifungal, antimycotic, antibiotic, antiulcerative, anti...

the interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the monte carlo simulation. in this paper we present quantitative results of monte carlo calculations of potential energies of ...

Dihydropyrimidine and amidoalkyl naphthol derivatives have been prepared efficiently in a one-pot synthesis using ZnCl2/urea and ZnCl2/acetamide deep eutectic systems as reaction medium and homogeneous catalyst. This method offers some advantages such as simple procedure, inexpensive solvent and catalyst and good yields of the final products in short reaction times. The use of non-toxic and env...

A theoretical study was performed to evaluate the defersirox potency to chelate aluminum (Al) and gallium (Ga) as the toxic metals in biological systems. Deferasirox as an important class of chelators, which binds to the metallic center with the ratio of 1:2, is used to remove the toxic metals in the case of iron overload disease. The effects of water and DMSO as the solvent on the electronic n...

To investigate the effects of implicit solvents on peptide structure and dynamics, we performed extensive molecular dynamics simulations on the penta-peptide Cys-Ala-Gly-Gln-Trp. Two different implicit solvent models based on the CHARMM22 all-atom force field were used. Structural properties of the peptide such as distributions of end-to-end distances and dihedral angles obtained from molecular...

A survey is given on our attempts to calculate equilibrium properties of molecular liquids (pure solvents and electrolyte solutions) with the help of spatial pair correlation functions, starting from classical molecular pair interactions. The selection of potential models, especially the influence of molecular polarizability, is discussed as well as the limitations of the different methods of c...

Process simulations allow the evaluation of emissions and selling price for production key monomer FDCA based on different feedstocks solvent systems, alongside considerations safety current process development.