Despite the complexity of ion-channels, MD simulations based on realistic all-atom models have become a powerful technique for providing accurate descriptions of the structure and dynamics of these systems, complementing and reinforcing experimental work. Successful multidisciplinary collaborations, progress in the experimental determination of three-dimensional structures of membrane proteins together with new algorithms for molecular simulations and the increasing speed and availability of supercomputers, have made possible a considerable progress in this area of biophysics. This review aims at highlighting some of the work in the area of potassium channels and molecular dynamics simulations where numerous fundamental questions about the structure, function, folding and dynamics of these systems remain as yet unresolved challenges. [...]
The present comprehensive review1 contains the analysis of literature data concerning switchable multicomponent heterocyclizations and demonstrates the application of these types of reactions to solve the matters of Diversity Oriented Synthesis.
In this paper, we have shown modification of high-silicon zeolite ZSM-5 by zirconium, and the results of ethanol conversion on this catalyst. Effect of process parameters on the selectivity of ethanol dehydration products was analyzed. In addition, a mechanism of aromatic hydrocarbons formation including reactions of dehydrogenation, dehydrocyclization and alkylation of intermediates was discussed. It was found that with increasing temperature a selectivity decreased for reactions of isomerization and increased selectivity for aromatic products and products of cracking reactions. The data also confirms that hexene-1 is an intermediate in the conversion process of ethanol and the catalyst system with 1% Zr-ZSM-5 has a bi-functionality. Catalytic properties of the system in the conversion of hydrocarbons are determined by the presence on their surface of both Broensted and Lewis acid sites.