Computational Chemistry: Theories, Methods and Applications

Computational Chemistry: Theories, Methods and Applications
ISBN-10
1633213544
ISBN-13
9781633213548
Series
Computational Chemistry
Category
Cheminformatics
Pages
139
Language
English
Published
2014-01-01
Publisher
Nova Science Pub Incorporated
Author
Daria Bove

Description

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.

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