Computer Aided Molecular Design: Theory and Practice

Luke E.K. Achenie, Rafiqul Gani and Venkat Venkatasubramanian (Eds.)978-0-444-51283-3

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.

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Table of contents :
Content:
Preface
Pages v-vi

List of contributors
Pages vii-viii

Chapter 1: Introduction to CAMD
Pages 3-21
R. Gani, L.E.K. Achenie, V. Venkatasubramanian

Chapter 2: Molecular design-generation & test methods Original Research Article
Pages 23-41
E.A. Brignole, M. Cismondi

Chapter 3: Optimization methods in CAMD-I Original Research Article
Pages 43-61
M. Sinha, L.E.K. Achenie, G.M. Ostrovsky

Chapter 4: Optimization methods in CAMD-II Original Research Article
Pages 63-93
A. Apostolakou, C.S. Adjiman

Chapter 5: Genetic algorithms based CAMD Original Research Article
Pages 95-128
P.R. Patkar, V. Venkatasubramanian

Chapter 6: A hybrid CAMD method Original Research Article
Pages 129-165
P.M. Harper, H. Hostrup, R. Gani

Chapter 7: Identification of multistep reaction stoichiometries: CAMD problem formulation Original Research Article
Pages 167-209
A. Buxton, A. Hugo, A.G. Livingston, E.N. Pistikopoulos

Chapter 8: CAMD for solvent selection in industry-I Original Research Article
Pages 213-228
J.M. Vinson

Chapter 9: CAMD for solvent selection in industry-II Original Research Article
Pages 229-246
J.L. Cordiner

Chapter 10: Case study in optimal solvent design Original Research Article
Pages 247-259
M. Sinha, L.E.K. Achenie, G.M. Ostrovsky

Chapter 11: CAMD in solvent mixture design Original Research Article
Pages 261-287
M. Sinha, L.E.K. Achenie

Chapter 12: Refrigerant design case study Original Research Article
Pages 289-301
A. Apostolakou, C.S. Adjiman

Chapter 13: Polymer design case study Original Research Article
Pages 303-317
P.R. Patkar, V. Venkatasubramanian

Chapter 14: Case study in identification of multistep reaction stoichiometries Original Research Article
Pages 319-327
A. Buxton, A. Hugo, A.G. Livingston, E.N. Pistikopoulos

Chapter 15: Molecular design of fuel additives Original Research Article
Pages 329-353
A. Sundaram, V. Venkatasubramanianan, J.M. Caruthers

Chapter 16: Challenges and opportunities for CAMD Original Research Article
Pages 357-377
R. Gani, L.E.K. Achenie, V. Venkatasubramanian

Glossary of terms
Pages 379-385

Subject index
Pages 387-392

Author index
Page 393