Computational Chemistry Theories, Methods and Applications

The development of new drugs always was time consuming and costly. With the development in experimental methods, it was possible to scan small-compound libraries in order to find potentially suitable molecules. Protein kinases are a class of enzymes involved in the great majority of cellular processes. This book begins with a discussion on the protein kinase targeting drug discovery and design. It continues with topics on computational chemistry investigation of UV filters; using the network simulation method to study ionic transport processes in electrochemical cells; molecular simulation of electron beam nanofabrication; interpreting of chiral ordering of hybrid system of several AZO dyes; a general procedure for a priori calculation of thermochemical properties of organic molecules and free radicals; strategies for design of new organic molecular rectifiers; and DFT studies.