Computer Aided Molecular Design: Theory and Practice

✍ Scribed by Luke E.K. Achenie, Venkat Venkatasubramanian, Rafiqul Gani

• Publisher: Elsevier Science
• Year: 2002
• Tongue: English
• Leaves: 405
• Edition: 1st
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

Cover......Page 1
Half-Page title......Page 2
Computer Aided Molecular Design Theory and Practice......Page 4
ISBN: 0-444-51283-7......Page 5
Preface......Page 6
List of contributors......Page 8
Contents......Page 10
PART I: Theory, Methods & Tools......Page 12
1. Introduction to CAMD......Page 14
2. Molecular Design- Generation & Test Methods......Page 34
3. Optimization Methods in CAMD - I......Page 54
4. Optimization Methods in CAMD - II......Page 74
5. Genetic Algorithms Based CAMD......Page 106
6. A Hybrid CAMD Method......Page 140
7. Identification of Multistep Reaction Stoiehiometries: CAMD Problem Formulation......Page 178
Part II: Applications of CAMD......Page 222
8. CAMD for Solvent Selection in I n d u s t r y - I......Page 224
9. CAMD for Solvent Selection in I n d u s t r y - II......Page 240
10. Case Study in Optimal Solvent Design......Page 258
11. CAMD in Solvent Mixture Design......Page 272
12. Refrigerant Design Case Study......Page 300
13. Polymer Design Case Study......Page 314
14. Case Study in Identification of Multistep Reaction......Page 330
15. Molecular Design of Fuel Additives......Page 340
PART III: Computer Aided Product Design......Page 366
16. Challenges and Opportunities for CAMD......Page 368
Glossary of Terms......Page 390
Subject Index......Page 398
Author Index......Page 404
TrUe LiAr......Page 405