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E-raamat: Computer Aided Molecular Design: Theory and Practice

Edited by (University of Connecticut, Connecticut, USA), Edited by (Purdue University, Indiana, USA), Edited by
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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

Arvustused

"This book provides an informative and insightful account of this emerging area.

The book provides a comprehensive overview of the techniques and applications of CAMD. It fulfills the goal set out by the editors as an excellent starting point for engineers and researchers interested in the applications and further development of this important emerging area." --K.M. Ng, SEPARATION AND PURIFICATION TECHNOLOGY, Volume 35 Issue 2, 2004

Preface v
List of contributors
vii
PART I: Theory, Methods & Tools 1(210)
Introduction to CAMD
3(20)
R. Gani
L. E. K. Achenie
V. Venkatasubramanian
Molecular Design -- Generation & Test Methods
23(20)
E. A. Brignole
M. Cismondi
Optimization Methods in CAMD -- I
43(20)
M. Sinha
L. E. K. Achenie
G. M. Ostrovski
Optimization Methods in CAMD -- II
63(32)
A. Apostolakou
C. S. Adjiman
Genetic Algorithms Based CAMD
95(34)
P. R. Patkar
V. Venkatasubramanian
A Hybrid CAMD Method
129(38)
P. M. Harper
M. Hostrup
R. Gani
Identification of Multistep Reaction Stoichiometries: CAMD Problem Formulation
167(44)
A. Buxton
A. Hugo
A. G. Livingston
E. N. Pistikopoulos
Part II: Applications of CAMD 211(144)
CAMD for Solvent Selection in Industry -- I
213(16)
J. M. Vinson
CAMD for Solvent Selection in Industry -- II
229(18)
J. L. Cordiner
Case Study in Optimal Solvent Design
247(14)
M. Sinha
L. E. K. Achenie
G. M. Ostrovski
CAMD in Solvent Mixture Design
261(28)
M. Sinha
L. E. K. Achenie
Refrigerant Design Case Study
289(14)
A. Apostolakou
C. S. Adjiman
Polymer Design Case Study
303(16)
P. R. Patkar
V. Venkatasubramanian
Case Study in Identification of Multistep Reaction Stoichiometries
319(10)
A. Buxton
A. Hugo
A. G. Livingston
E. N. Pistikopoulos
Molecular Design of Fuel Additives
329(26)
A. Sundaram
V. Venkatasubramanian
J. M. Caruthers
PART III: Computer Aided Product Design 355(24)
Challenges and Opportunities for CAMD
357(22)
R. Gani
L. E. K. Achenie
V. Venkatasubramanian
Glossary of Terms 379(8)
Subject Index 387(6)
Author Index 393
Rafiqul Gani is CEO of PSE for SPEED Company and a Distinguished Adjunct Professor at Hong Kong University of Science and Technology at Guangzhou (China), an Honorary Professor at East China University of Science and Technology at Shanghai (China) and Distinguished Research Professor at Szhechnyi Istvan University at Gyor (Hungary). He obtained his B.Sc. (Chem. Eng.) from Bangladesh University of Science and Technology and M.Sc., DIC. and Ph.D. from Imperial College London (UK). His research interests cover systems engineering approach to solve problems related to the energy-water-environment-food-health nexus; development of computer-aided techniques; sustainable systems and many more. 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