Computer aided molecular design : theory and practice /
edited by Luke E.K. Achenie, Rafiqul Gani, Venkat Venkatasubramanian.
- 1st ed.
- 1 online resource (x, 392 pages) : illustrations.
- Computer-aided chemical engineering, 12 1570-7946 ; .
- Computer-aided chemical engineering ; 12. .
Includes bibliographical references and indexes.
Cover -- Contents -- Preface -- List of contributors -- Part I: Theory, Methods and Tools -- Chapter 1. Introduction to CAMD -- Chapter 2. Molecular Design -- Generation and Test Methods -- Chapter 3. Optimization Methods in CAMD -- I -- Chapter 4. Optimization Methods in CAMD -- II -- Chapter 5. Genetic Algorithms Based CAMD -- Chapter 6. A Hybrid CAMD Method -- Chapter 7. Identification of Multistep Reaction Stoichiometries: CAMD Problem Formulation -- Part II: Applications of CAMD -- Chapter 8. CAMD for Solvent Selection in Industry -- I -- Chapter 9. CAMD for Solvent Selection in Industry -- II -- Chapter 10. Case Study in Optimal Solvent Design -- Chapter 11. CAMD in Solvent Mixture Design -- Chapter 12. Refrigerant Design Case Study -- Chapter 13. Polymer Design Case Study -- Chapter 14. Case Study in Identification of Multistep Reaction Stoichiometries -- Chapter 15. Molecular Design of Fuel Additives -- Part III: Computer Aided Product Design -- Chapter 16. Challenges and Opportunities for CAMD -- Glossary of Terms -- Subject Index -- Author Index -- Last Page.
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.
9780444512833 0444512837 9780080529431 (electronic bk.) 0080529437 (electronic bk.)
91447:91446 Elsevier Science & Technology http://www.sciencedirect.com
Molecular structure--Data processing.
Molecules--Models--Data processing.
Estrutura molecular (química teórica)
Molécula (processamento de dados)
SCIENCE--Chemistry--Physical & Theoretical.
Molecular structure--Data processing.
Molecules--Models--Data processing.
Electronic books.
QD461 / .C6316 2003eb
541.2/2/0285
Includes bibliographical references and indexes.
Cover -- Contents -- Preface -- List of contributors -- Part I: Theory, Methods and Tools -- Chapter 1. Introduction to CAMD -- Chapter 2. Molecular Design -- Generation and Test Methods -- Chapter 3. Optimization Methods in CAMD -- I -- Chapter 4. Optimization Methods in CAMD -- II -- Chapter 5. Genetic Algorithms Based CAMD -- Chapter 6. A Hybrid CAMD Method -- Chapter 7. Identification of Multistep Reaction Stoichiometries: CAMD Problem Formulation -- Part II: Applications of CAMD -- Chapter 8. CAMD for Solvent Selection in Industry -- I -- Chapter 9. CAMD for Solvent Selection in Industry -- II -- Chapter 10. Case Study in Optimal Solvent Design -- Chapter 11. CAMD in Solvent Mixture Design -- Chapter 12. Refrigerant Design Case Study -- Chapter 13. Polymer Design Case Study -- Chapter 14. Case Study in Identification of Multistep Reaction Stoichiometries -- Chapter 15. Molecular Design of Fuel Additives -- Part III: Computer Aided Product Design -- Chapter 16. Challenges and Opportunities for CAMD -- Glossary of Terms -- Subject Index -- Author Index -- Last Page.
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.
9780444512833 0444512837 9780080529431 (electronic bk.) 0080529437 (electronic bk.)
91447:91446 Elsevier Science & Technology http://www.sciencedirect.com
Molecular structure--Data processing.
Molecules--Models--Data processing.
Estrutura molecular (química teórica)
Molécula (processamento de dados)
SCIENCE--Chemistry--Physical & Theoretical.
Molecular structure--Data processing.
Molecules--Models--Data processing.
Electronic books.
QD461 / .C6316 2003eb
541.2/2/0285