Computer Aided Molecular Design (eBook)

Theory and Practice

Luke Achenie, Rafiqul Gani, Venkat Venkatasubramanian (Herausgeber)

eBook Download: PDF

2002 | 1. Auflage
404 Seiten
Elsevier Science (Verlag)
978-0-08-052943-1 (ISBN)

Infos

"CAMD or Computer Aided Molecular Design refers to the design of molecules with desirable properties. That is, through CAMD, one determines molecules that match a specified set of (target) properties. CAMD as a technique has a very large potential as in principle, all kinds of chemical, bio-chemical and material products can be designed through this technique.

This book mainly deals with macroscopic properties and therefore does not cover molecular design of large, complex chemicals such as drugs. While books have been written on computer aided molecular design relating to drugs and large complex chemicals, a book on systematic formulation of CAMD problems and solutions, with emphasis on theory and practice, which helps one to learn, understand and apply the technique is currently unavailable.

?This title brings together the theoretical aspects related to Computer Aided Molecular Design, the different techniques that have been developed and the different applications that have been reported.
?Contributing authors are among the leading researchers and users of CAMD
?First book available giving a systematic formulation of CAMD problems and solutions"

Inhalt

Cover 1
Contents 10
Preface 6
List of contributors 8
Part I: Theory, Methods & Tools
Chapter 1. Introduction to CAMD 14
Chapter 2. Molecular Design – Generation & Test Methods
Chapter 3. Optimization Methods in CAMD – I 54
Chapter 4. Optimization Methods in CAMD – II 74
Chapter 5. Genetic Algorithms Based CAMD 106
Chapter 6. A Hybrid CAMD Method 140
Chapter 7. Identification of Multistep Reaction Stoichiometries: CAMD Problem Formulation 178
Part II: Applications of CAMD 222
Chapter 8. CAMD for Solvent Selection in Industry – I 224
Chapter 9. CAMD for Solvent Selection in Industry – II 240
Chapter 10. Case Study in Optimal Solvent Design 258
Chapter 11. CAMD in Solvent Mixture Design 272
Chapter 12. Refrigerant Design Case Study 300
Chapter 13. Polymer Design Case Study 314
Chapter 14. Case Study in Identification of Multistep Reaction Stoichiometries 330
Chapter 15. Molecular Design of Fuel Additives 340
Part III: Computer Aided Product Design 366
Chapter 16. Challenges and Opportunities for CAMD 368
Glossary of Terms 390
Subject Index 398
Author Index 404

Produkt-Details

• Erscheint lt. Verlag: 20.11.2002
• Sprache: englisch
• Themenwelt: Mathematik / Informatik ► Informatik ► Datenbanken
• Themenwelt: Informatik ► Grafik / Design ► Digitale Bildverarbeitung
• Themenwelt: Mathematik / Informatik ► Informatik ► Theorie / Studium
• Themenwelt: Informatik ► Weitere Themen ► CAD-Programme
• Themenwelt: Naturwissenschaften ► Chemie ► Technische Chemie
• Themenwelt: Technik ► Umwelttechnik / Biotechnologie
• ISBN-10: 0-08-052943-7 / 0080529437
• ISBN-13: 978-0-08-052943-1 / 9780080529431