Computational Chemistry: Theories, Methods and Applications

Daria Bove (Editor)

Series: Chemistry Research and Applications
BISAC: SCI013000




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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. (Imprint: Nova)


Chapter 1 - Protein Kinase-Targeting Drug Discovery and Design: Computational Chemistry As an Indispensable Tool (pp. 1-22)
Pedro M. M. Araújo, Luís Pinto da Silva and Joaquim C. G. Esteves da Silva (Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, R. Campo Alegre, Porto, Portugal)

Chapter 2 - Computational Chemistry Investigation of UV Filters (pp. 23-42)
Paulo J. O. Ferreira, Luís Pinto da Silva, Margarida S. Miranda and Joaquim C.G. Esteves da Silva (Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, R. Campo Alegre, Porto, Portugal)

Chapter 3 - Using the Network Simulation Method to Study Ionic Transport Processes in Electrochemical Cells (pp. 43-62)
A. A. Moya (Universidad de Jaén, Departamento de Física, Edificio, Campus Universitario de Las Lagunillas, Jaén, Spain)

Chapter 4 - Molecular Simulation of Electron Beam Nanofabrication (pp. 63-84)
Masaaki Yasuda and Kazuhiro Tada (Graduate School of Engineering, Osaka Prefecture University, Sakai, Japan, and others)

Chapter 5 - Interpretaion of Chiral Ordering of Hybrid System of Several AZO Dyes and Chiral Schiff Base Co(II) Complex Induced by Circularly Polarized Light (pp. 85-104)
Nobumitsu Sunaga, Shohei Furuya, Maiko Ito, Chigusa Kominato and Takashiro Akitsu (Department of Chemistry, Faculty of Science, Tokyo University of Science, Kagurazaka, Shinjuku-ku Tokyo, Japan)
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Chapter 6 - A General Procedure for a Priori Calculation of Thermochemical Properties of Organic Molecules and Free Radicals (pp. 105-142)
Arijit Bhattacharya, Yuvraj Dangat and Kumar Vanka (Chemical Engineering Division, National Chemical Laboratory, Pune, India)

Chapter 7 - Strategies for Design of New Organic Molecular Rectifiers: Chemical and Molecular-Simulation Perspectives (pp. 143-166)
Morad M. El-Hendawy, Niall J. English and Ahmed M. El-Nahas (Chemistry Department, Faculty of Science, Kafrelsheikh University, Kafrelsheikh, Egypt, and others)

Chapter 8 - DFT Studies of 8π,6π-Electrocyclizations of Benzooctatetraenes and Benzodecapentaenes (pp. 167-194)
Davor Margetić, Iva Jušinski and Irena Škorić (Laboratory for Physical-Organic Chemistry, Laboratory for Physical-Organic Chemistry, Division of Organic Chemistry and Biochemistry, Ruđer Bošković Institute, Bijenička cesta, Zagreb, Croatia, and others)


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