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Computational chemistry : theories, methods and applications / Daria Bove, editor.
- Format:
- Book
- Series:
- Chemistry research and applications series.
- Chemistry Research and Applications
- Language:
- English
- Subjects (All):
- Chemistry--Data processing.
- Chemistry.
- Cheminformatics.
- Physical Description:
- 1 online resource (217 p.)
- Place of Publication:
- New York : Nova Publishers, 2014.
- Language Note:
- English
- Summary:
- 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.
- Notes:
- Description based upon print version of record.
- Includes bibliographical references at the end of each chapters and index.
- Description based on print version record.
- ISBN:
- 1-63321-369-2
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