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Molecular similarity has always been an important conceptualtool of chemists, yet systematic approaches to molecular similarityproblems have only recently been recognized as a major contributor toour understanding of molecular properties. Advanced approaches tomolecular similarity analysis have their foundation in quantumsimilarity measures, and are important direct or indirect contributorsto some of the predictive theoretical, computational, and alsoexperimental methods of modern chemistry.
This volume provides a survey of the foundations and the contemporarymathematical and computational methodologies of molecular similarityapproaches, where special emphasis is given to applications ofsimilarity studies to a range of practical and industriallysignificant fields, such as pharmaceutical drug design.
The authors of individual chapters are leading experts in varioussub-fields of molecular similarity analysis and the relatedfundamental theoretical chemistry topics, as well as the relevantcomputational and experimental methodologies. Whereas in each chapterthe emphasis is placed on a different area, nevertheless, the overallcoverage and the wide scope of the book provides the reader with ageneral yet sufficiently detailed description that may serve as a goodstarting point for new studies and applications of molecularsimilarity approaches.
The editors of this volume are grateful to the authors for theircontributions, and hope that the readers will find this book a usefuland motivating source of information in the rapidly growing field ofmolecular similarity analysis. ... Read more

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* Geared to the novice - includes extensive glossary, explanations and detailed procedures
* Uses accessible hardware and software
* Numerous graphical aids - reproductions of PC screen graphics are given to facilitate understanding
* Tested examples to benefit the learning process
* Provides references to more complex programs and techniques as well as citations to scientific literature. ... Read more

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A useful reference for the practising engineer or material scientist

This volume presents discussions of theoretical and computational methods as well as their applications to specific technologies such as catalysis, microstructured polymeric materials, biological materials, directed evolution of proteins, microelectronics processing, and combinatorial chemistry.

This paperback serves as a handy, essential reference for the practicing chemical engineer, chemist, or materials scientist interested in learning about current capabilities of theory and computation in complementing experimental research aimed toward the design of new products.

This paperback edition is adapted from the serial Advances in Chemical Engineering, Volume 28, 2001 ISBN: 0-12-008528-3. ... Read more

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After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.

Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file. ... Read more

Customer Reviews (1)

Una valiosa ayuda para quimicos inorgánicos
El área de química inorgánica es hoy una de las ramas de la química con pocos adeptos y es dificil hallar libros que puedan guiar a los que se inician en el modelado molecular de compuestos inorgánicos; "Modelingof Inorganic Compounds" de P. Comba & T. W. Hambley es una granayuda para los amantes de la química inorgánica teórica. ... Read more

Customer Reviews (1)

Not too much into details ...
Molecular modeling is a topic every scientist is talking about. At least every physicist and chemist. When I started my diploma work doing molecular simulations of polymers, Gelins book was the first i had to read. and indeed it gives a good overview with very many references to standard literature. The book is diveded into twelve chapters starting with how polymer chains are built, how to consider the detailed interaction mechanisms and then going on to how specific polymeric properties, e.g. mechanical behaviour, scattering, conductivity ... can be and are simulated. The book suits best for people who want to get an introduction to the subject. For those already familiar with the principles of molecular modeling i'd suggest the book of Allen and Tildesley on "Computer Simulation of Liquids". ... Read more

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Specially designed computer software is revolutionizing procedures for structured or rational drug design and discovery. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis ofmolecular structure and the correlation of these structures with pharmacological reactions. Intended as an introductory guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this bookwill also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want to gain further insight into this rapidly advancing field.

Molecular modeling is assuming an important role in the understanding of three-dimensional aspects in the specificity of drug-receptor interactions at the molecular level.This research area has become a well-established discipline in pharmaceutical research.It has created unprecedented opportunities in assisting medicinal chemists in the design of new therapeutic agents. Advances made in computer hardware and in theoretical medicinal chemistry have brought high-performance computing and graphics tools within reach of most academic and industrial laboratories, facilitating the development of useful approaches to rational drug design.

The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis of the molecular structure of biological molecules and drugs and the correlation of these structures with pharmacological actions. Intended as a guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this book will also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want to gain further insight into this rapidly advancing field. ... Read more

Customer Reviews (2)

Maybe it's for the specialist, or was
This book is structured as set of monographs by different authors, apparently invited specifically for this book. That's a format with strengths but also some serious weaknesses.

First, the strengths. The seven chapters, plus a glossary chapter, cover a fair bit of ground. The chapter on computation hardware and graphics started aging the day it was written, but the other chapters all offer insights. The topics are varied, and include basics of docking, a nice intro to crystallization and crystallography, a description of the approval process and the team required, and a description of several trails from target molecule and native ligand to serious drug candidate. The glossary is worthwhile, and could have been expanded well beyond its 19 pages.

The weakness of this format is that, although each chapter contains introductory material, the book as a whole is not written at the introductory level. It's not quite a text, more like seven unrelated chapters flying in close formation. No one, clear underlying pattern unifies the different piece. Maybe there is a pattern, but the reader must know it already. But in that case, would the reader really need the introductions? Also, the glossary was written without respect to the other chapters so isn't really a glossary of the book that contains it.

Finally, I have to point out that this book's copyright date of 1996 makes it a bit old, by the standards of the field.

There are a number of interesting facts to be had here. They are all isolated points, though. The reader must already have a pretty good idea of the whole picture that these points fit into.

Guidebook on Molecular Modeling in Drug Design
The book emphasis is on different drug design techniques, specifically; The molecular modeling perspective in drug design, Molecular graphics and modeling, Molecular modeling of small molecules, Computer-assisted new leaddesign, Experimental techniques and data banks, Computer-assisted drugdiscovery, and Modeling drug-receptor interactions. The book covers indepth the docking of small molecules with protein receptors. Also the booksurveys the molecular modeling packages currently used, their usage,strengths and weaknesses. The two main weaknesses of this book are (1) fewillustrative figrues, (2) subjects overlapping (due to the fact that agroup of authors contributed in writing this book). The book is really aguide book on molecular modeling and drug design as the title suggested. ... Read more

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Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions.
With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances. ... Read more

Customer Reviews (1)

Comprehensive review of the atomistic simulations field
This book attempts to do two things.

1. Introduce the reader to the science, techniques and applications of atomistic simulations of crystalline and molecular systems.

2. Compare and contrast the quantity and quality of atomistic simulations in different geographies (US, Japan and Europe primarily).

This work succeeds on both counts.There is enough scientific background on the simulation techniques for people in related fields (chemistry, physics, materials science) to understand.

Overall, the text is easy to read, there are many references, all data that can be put into tables/charts has been, and the math is kept to a minimum.There is good coverage of techniques, algorithms, and software codes used in simulations.This book also provides a needed history of atomistic simulations; citing related Nobel Prizes, scientific breakthroughs, major software developments, and important test cases.

This book should not be used as an introduction to doing atomistic modeling though.It is best used as a reference text by people who either do atomistic simulations for a living, or have to rely on its results. ... Read more

Product Description
This series, established in 1965, is concerned with recent developments in the general area of atomic, molecular, and optical physics. The field is in a state of rapid growth, as new experimental and theoretical techniques are used on many old and new problems. Topics covered also include related applied areas, such as
atmospheric science, astrophysics, surface physics, and laser physics.Articles are written by distinguished experts who are active in their research fields.The articles contain both relevant review material as well as detailed descriptions of important recent developments. ... Read more

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Molecular modeling is already well-established as an essential chemical research tool, and more and more is becoming an important means to learn chemistry. This book makes it possible. This book is designed to be used in conjunction with any contemporary organic chemistry textbook. ... Read more

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The theoretical aspects of crystal packing, the study of the nature and magnitude of the forces that hold molecules together in organic crystals, and of the most favourable arrangements of molecules in crystals are dealt with in this book. After an introductory chapter on the definition and relevance of symmetry in crystal packing, a chapter deals with the physical foundations of weak intermolecular forces and with their simulation by quantum chemical methods. Subsequently, the relationships between crystal structure and crystal thermodynamics are described using empirical intermolecular potentials to bridge the gap by computer modelling. ... Read more

Product Description
This digital document is an article from Polymer Engineering and Science, published by Thomson Gale on October 1, 2007. The length of the article is 5060 words. The page length shown above is based on a typical 300-word page. The article is delivered in HTML format and is available in your Amazon.com Digital Locker immediately after purchase. You can view it with any web browser.

From the author: The model of the molecular weight distribution (MWD) of polypropylene produced in a loop reactor is established. The simulated MWD data of the polymers produced in steady-state polymerizations agree with the actual data collected from certain plant. The simulated weight-average molecular weight data also agree with the plant data in start-up processes. Furthermore, the model can be used to simulate the influence of the operation parameters on the MWD of the polymers produced in the steady-state polymerizations as well as the dynamic polymerizations. The simulated results of the steady state polymerizations show the MWD width of polypropylene decreases with the increase of both the propylene flow and the hydrogen flow, but increases with the increase of the catalyst flow. We also find the weight fraction of the polymers with short chains increases with the increase of both the propylene flow and the hydrogen flow, meanwhile, a small shift of the MWD curve to long chains can also be found as the catalyst flow increases. In the dynamic polymerizations, simulations indicate the MWD width and the weight fraction of the polymers with long chains all decrease in both of the start-up process and the end-up process of the polymerizations. POLYM. ENG. SCI., 47:1643-1649, 2007. [c] 2007 Society of Plastics Engineers

Citation Details
Title: Mathematical modeling of the molecular weight distribution of polypropylene produced in a loop reactor.
Author: Zheng-Hong Luo
Publication: Polymer Engineering and Science (Magazine/Journal)
Date: October 1, 2007
Publisher: Thomson Gale
Volume: 47Issue: 10Page: 1643(7)

Distributed by Thomson Gale ... Read more

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This digital document is a journal article from Analytica Chimica Acta, published by Elsevier in . The article is delivered in HTML format and is available in your Amazon.com Media Library immediately after purchase. You can view it with any web browser.

Description:
We report a combined molecular modeling and experimental effort to predict and measure the heat of sorption of target molecules in a polymer film. The primary focus of this work is to demonstrate and validate the applicability of molecular modeling techniques as a predictive tool to evaluate polymeric sensing films for micro-calorimetric chemical sensor applications. In the current investigation, molecular modeling studies were performed prior to experimental measurements to predict the heat of sorption (@DH"s"o"r"p"t) of a target analyte in a polymer film. Experimental measurements for the heat of sorption were performed using a quartz crystal microbalance/heat conducting calorimeter setup. The system under investigation was isopropanol in ethyl cellulose polymer film. The average @DH"s"o"r"p"t predicted by molecular modeling at 22^oC was found to be 39.7kJ/mol (standard deviation=2.6kJ/mol), which compares well with the average measured experimental value of 30.2kJ/mol (standard deviation=7.2kJ/mol). ... Read more

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Professor Segel, author of the highly acclaimed Modeling Dynamic Phenomena in Molecular and Cellular Biology, in conjunction with Professor Odell, has now produced on disc a series of programs which, together with the accompanying manual, will form an invaluable teaching and research tool, designed to integrate computer usage into a course on mathematical modelling for biologists. They will not only introduce students to the subject, but also enable them to conduct their own computer simulations. Written in the powerful programming language 'C' and able to run on IBMAT equipped with a mathematics co-processor, the programs art- designed to allow students to choose from a variety of options at each stage. No previous programming experience is required. Included in each book is a form which can be returned to obtain a free copy of the disc. ... Read more