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Computer Aided Molecular Design

Author: Luke Achenie
Publisher: Elsevier
ISBN: 9780080529431
Size: 20.26 MB
Format: PDF
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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

Computer Aided Molecular Design

Author: Luke E. K. Achenie
Publisher: Elsevier Science Limited
ISBN: 9780444512833
Size: 25.27 MB
Format: PDF, ePub
View: 3718
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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

Computer Aided Molecular Design

Author: Jean-Pierre Doucet
Publisher: Elsevier
ISBN: 9780080529745
Size: 61.86 MB
Format: PDF
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The computer-aided design of novel molecular systems has undoubtedly reached the stage of a mature discipline offering a broad range of tools available to virtually any chemist. However, there are few books coveringmost of these techniques in a single volume and using a language which may generally be understood by students or chemists with a limited knowledge of theoretical chemistry. The purpose of this book is precisely to review, in such a language, both methodological aspects and important applications of computer-aided molecular design (CAMD), with a special emphasis on drug design and protein modeling. Using numerous examples ranging from molecular models to shapes, surfaces, and volumes, Computer-Aided Molecular Design provides coverage of the role molecular graphics play in CAMD. The text also treats the very notion of the structure of molecular systems by presenting both the various experimental techniques giving access to it and the most common model builders based on force fields. Separate chapters are devoted to other important topics in CAMD, such as Monte Carlo and molecular dynamics simulations; most common quantum chemical methods; derivation and visualization of molecular properties; and molecular similarity. Finally, strategies used in protein modeling and drug design, such as receptor mapping and the pharmacophore approach, are presented and illustrated by several examples. The book is addressed to students and researchers who wish to enter this new exciting field of molecular sciences, but also practitioners in CAMD as a comprehensive source of refreshing information in their field. Key Features * Presents a comprehensive introduction to computer-aided molecular design * Describes applications of CAMD through the use of numerous examples * Emphasizes strategies used in protein modeling and drug design * Includes separate chapters devoted to other important topics in CAMD, such as: * Monte Carlo and molecular dynamics simulations * Common quantum chemical methods * Derivation and visualization of molecular properties * Molecular similarity

Computer Aided Property Estimation For Process And Product Design

Author: Georgios M. Kontogeorgis
Publisher: Elsevier
ISBN: 9780080472287
Size: 49.43 MB
Format: PDF, Mobi
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Properties of chemical compounds and their mixtures are needed in almost every aspect of process and product design. When the use of experimental data is not possible, one of the most widely used options in the use of property estimation models. Computer Aided Property Estimation for Process and Product Design provides a presentation of the most suitable property estimation models available today as well as guidelines on how to select an appropriate model. Problems that users are faced with, such as: which models to use and what their accuracy is, are addressed using a systematical approach to property estimation. The volume includes contributions from leading experts from academia and industry. A wide spectrum of properties and phase equilibria types is covered, making it indispensable for research, development and educational purposes. * This book presents the latest developments in computational modelling for thermodynamic property estimation. * It combines theory with practice and includes illustrative examples of software applications. * The questions users of property models are faced with are addressed comprehensively.

Proceedings Of The 8th International Conference On Foundations Of Computer Aided Process Design

Author:
Publisher: Elsevier
ISBN: 0444634428
Size: 57.54 MB
Format: PDF, ePub, Docs
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This volume collects together the presentations at the Eighth International Conference on Foundations of Computer-Aided Process Design, FOCAPD-2014, an event that brings together researchers, educators, and practitioners to identify new challenges and opportunities for process and product design. The chemical industry is currently entering a new phase of rapid evolution. The availability of low-cost feedstocks from natural gas is causing renewed investment in basic chemicals in the OECD, while societal pressures for sustainability and energy security continue to be key drivers in technology development and product selection. This dynamic environment creates opportunities to launch new products and processes and to demonstrate new methodologies for innovation, synthesis and design. FOCAPD-2014 fosters constructive interaction among thought leaders from academia, industry, and government and provides a showcase for the latest research in product and process design. Focuses exclusively on the fundamentals and applications of computer-aided design for the process industries. Provides a fully archival and indexed record of the FOCAPD14 conference Aligns the FOCAPD series with the ESCAPE and PSE series

21st European Symposium On Computer Aided Process Engineering

Author: E. N. Pistikopoulos
Publisher: Elsevier
ISBN: 044453895X
Size: 17.59 MB
Format: PDF
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The European Symposium on Computer Aided Process Engineering (ESCAPE) series presents the latest innovations and achievements of leading professionals from the industrial and academic communities. The ESCAPE series serves as a forum for engineers, scientists, researchers, managers and students to present and discuss progress being made in the area of Computer Aided Process Engineering (CAPE). European industries large and small are bringing innovations into our lives, whether in the form of new technologies to address environmental problems, new products to make our homes more comfortable and energy efficient or new therapies to improve the health and well-being of European citizens. Moreover, the European Industry needs to undertake research and technological initiatives in response to humanity's "Grand Challenges", described in the declaration of Lund, namely, Global Warming, Tightening Supplies of Energy, Water and Food, Ageing Societies, Public Health, Pandemics and Security. Thus, the Technical Theme of ESCAPE 21 will be "Process Systems Approaches for Addressing Grand Challenges in Energy, Environment, Health, Bioprocessing & Nanotechnologies".

Green Chemical Engineering

Author:
Publisher: John Wiley & Sons
ISBN: 3527688412
Size: 79.53 MB
Format: PDF, ePub, Mobi
View: 5639
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Green chemistry and chemical engineering belong together and this twelth volume in the successful Handbook of Green Chemistry series represents the perfect one-stop reference on the topic. Written by an international team of specialists with each section edited by international leading experts, this book provides first-hand insights into the field, covering chemical engineering process design, innovations in unit operations and manufacturing, biorefining and much more besides. An indispensable source for every chemical engineer in industry and academia.

Computer Aided Property Estimation For Process And Product Design

Author: Georgios M. Kontogeorgis
Publisher: Elsevier
ISBN: 9780080472287
Size: 42.23 MB
Format: PDF, Mobi
View: 205
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Properties of chemical compounds and their mixtures are needed in almost every aspect of process and product design. When the use of experimental data is not possible, one of the most widely used options in the use of property estimation models. Computer Aided Property Estimation for Process and Product Design provides a presentation of the most suitable property estimation models available today as well as guidelines on how to select an appropriate model. Problems that users are faced with, such as: which models to use and what their accuracy is, are addressed using a systematical approach to property estimation. The volume includes contributions from leading experts from academia and industry. A wide spectrum of properties and phase equilibria types is covered, making it indispensable for research, development and educational purposes. * This book presents the latest developments in computational modelling for thermodynamic property estimation. * It combines theory with practice and includes illustrative examples of software applications. * The questions users of property models are faced with are addressed comprehensively.

Handbook Of Chemoinformatics Algorithms

Author: Jean-Loup Faulon
Publisher: CRC Press
ISBN: 9781420082999
Size: 31.41 MB
Format: PDF, ePub, Mobi
View: 5515
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Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source. After a historical perspective of the applications of algorithms and graph theory to chemical problems, the book presents algorithms for two-dimensional chemical structures and three-dimensional representations of molecules. It then focuses on molecular descriptors, virtual screening methods, and quantitative structure–activity relationship (QSAR) models, before introducing algorithms to enumerate and sample chemical structures. The book also covers computer-aided molecular design, reaction network generation, and open source software and database technologies. The remaining chapters describe techniques developed in the context of bioinformatics and computational biology and their potential applications to chemical problems. This handbook presents a selection of algorithms relevant in practice, making the book useful to those working in the field. It offers an up-to-date account of many algorithmic aspects of chemoinformatics.