Book Description
This book evolved from an interdisciplinary graduate course entitled Molecular Modeling developed at New York University. Its primary goal is to stimulate excitement for molecular modeling research while introducing readers to the wide range of biomolecular problems being solved by computational techniques and to those computational tools. The book is intended for beginning graduate students in medical schools and scientific fields such as biology, chemistry, physics, mathematics, and computer science. Other scientists who wish to enter, or become familiar, with the field of biomolecular modeling and simulation may also benefit from the broad coverage of problems and approaches.The book surveys three broad areas: biomolecular structure and modeling: current problems and state of computations; molecular mechanics: force field origin, composition, and evaluation techniques; and simulation methods: geometry optimization, Monte Carlo, and molecular dynamics approaches. Appendices featuring homework assignments, reading lists, and other information useful for teaching molecular modeling complement the material in the main text. Extensive use of world wide web resources is encouraged, and additional course and text information may be found on a supplementary website.Some praise for Tamar Schlick Modeling and Simulation: An Interdisciplinary Guide¿:||"The interdisciplinary structural biology community has waited long for a book of this kind which provides an excellent introduction to molecular modeling.¿|¿Harold A. Scheraga, Cornell University||"A uniquely valuable introduction to the modeling of biomolecular structure and dynamics. A rigorous and up-to-date treatment of the foundations, enlivened by engaging anecdotes and historical notes.¿|¿J. Andrew McCammon, Howard Hughes Medical Institute, University of California at San Diego||"I am often asked by physicists, mathematicians and engineers to recommend a book that would be useful to get them started in computational molecular biology. I am also often approached by my colleagues in computational biology to recommend a solid textbook for a graduate course in the area. Tamar Schlick has written the book that I will be recommending to both groups. Tamar has done an amazing job in writing a book that is both suitably accessible for beginners, and suitably rigorous for experts.¿|¿J.J. Collins, Boston University ... Read more

Customer Reviews (10)

Outstanding introduction
... not only to molecular modeling, but to some of the subtleties of DNA and protein behavior and geometry, too.

This book's focus is generally on interactions with large molecules, DNA and proteins, although it does discuss small molecules (drugs, a few dozen to a few hundred atoms) too. That means that it skips most of the quantum mechanical modeling of more advanced computational chemistry texts.

Nothing is lost, because Schlick covers her chosen topic (molecular modeling and dynamics) in such detail. She starts with a very clear discussion of the structure of large biomolecules, with emphasis on the features that need quantitative description for modeling. That covers protein structure at ever level. It also covers DNA/RNA structure in the best detail I've ever seen. The double-helix is the just the starting point. There are alternative helix forms, non-standard binding between nucleotides, and asymmetries caused by nucleotide composition. The next chapters describe the geometric model and, briefly, the forces acting between atoms.

The second half of the book gets down to the nuts and bolts of modeling. This includes numerical techniques, minimization, sampling and Monte Carlo techniques, and the start of dynamics. Schlick attacks some of the nasty points of the calculations, such as modeling of forces that act on very different time scales. As with the simpler material, the development is clear, descriptive, and free of pointless theorems. The meticulous reader should come away able to implement most or all of the techniques described. The level of presentation is consistent and approachable. I think freshman physics should be enough preparation for most students to get most of the value out of the discussion.

The book is written with clarity as a top priority. The glossary is in the front, making sure that the reader knows it's a first-class part of the text. After that, every chapter starts with a list of the mathematical symbols and variables used and a one-line description of each. These are small things, but they increase the book's readability immensely. The illustrations are generally informative enough. On the whole, though, they don't seem quite up to the level of the textual and mathematical presentations.

I needed a crash course in the mathematical techniques used for describing molecular structure and behavior. I should have read this book first - its clarity and thoroughness would have saved me a lot of time. After this one, I can now go back and reread the more complex texts with more hops of understanding. Do yourself a favor and read this one first.

A long expected book in molecular modeling is finally here
I highly recommend Professor T. Schlick's book. It is beautifully written with many examples and great illustrations. The book is truly interdisciplinary; it covers, in good depth, both the biological and mathematical aspects of computational structural biology. Most chapters start with an amenable introduction and finish with "hands-on" recommendations and future challenges. I was particularly pleased with the level of detail in each chapter (in particular those that show the reader the advantages and pitfalls of the different methods presented). My colleague Mariel Vazquez and I used this book in the design and preparation of our "Special topics in Mathematics" course at the UC Berkeley Mathematics Department during the Spring of 2003.

This upper-level undergraduate/lower-level graduate course was centered on mathematical and computational models of the three dimensional structure of DNA, and DNA topology. We found Professor T. Schlick's book very useful in our class preparation. In particular we covered chapter 5 (DNA structure) completely, sections 3 and 4 from chapter 7 (basic principles and formulation of atomic interactions in molecular mechanics), and several sections or subsections from chapters 8 and 9 (force terms used in molecular dynamics simulations). We also covered most of the material in chapter 10 (Multivariate Minimization), and gave a brief introduction to chapter 11 (Monte-Carlo techniques) and chapter 12 (Molecular Dynamics algorithms).

Chapter 5 starts with a very amenable and brief introduction that relates DNA with other biological processes and describes some of the challenges in studying DNA structure. It continues describing the basic building blocks of DNA. The author wisely spends some time defining the nomenclature for each of the atoms, angles and bonds that form these basic blocks. The following sections teach the reader what parameters are relevant for describing a DNA double helix and how they characterize the A, B and Z- forms of DNA. Illustrations in this chapter are particularly helpful.

Although our course's approach to DNA supercoiling was different that the one in the book I found particularly useful some illustrations in chapter 6 and movies (to be found in her webpage) that Prof. Schlick's group has developed over the years. In brief, chapter 6 is a study of more complex structures and behavior of DNA (such as structural role of the DNA sequence, DNA-protein interactions, and higher order organization of DNA -i.e. DNA supercoiling and histone-DNA interactions). This chapter can be a good source for short research projects (e.g. final projects).

Chapters 7, 8 and 9 describe the basic concepts in molecular mechanics. From sections 7.3 and 7.4 I found of interest how the author addresses the problem of the system size (i.e. number of interacting molecules) and some of the details that the author gives for modeling the geometry of atomic interactions. At the end of the chapter (section 7.4.3) interested readers can find some of the limitations of current approaches. Chapters 8 and 9 describe in depth the force fields and how to implement them.Chapter 9 also illustrates with clarity how to implement periodic boundary conditions and the advantages of using different lattice models.

Chapter 10 describes a number of familiar methods for energy minimization (i.e. steepest descent, conjugate gradient, etc....). We used sections 10.1 to 10.4 and section 10.5.2 (conjugate gradient). I found the Hessian patterns shown in figures 10.4 and 10.5 and the minimization trajectories shown in 10.10 very pedagogical. As in previous chapters the author finishes with practical recommendations and future challenges.

We left chapter 11 (Monte Carlo methods) for last in the course and discussed chapter 12 (molecular dynamics) first. As in previous chapters the author gives a very nice introduction (section 12.1 and 12.2) and covers the basics on simulation protocols in sections 12.3 and 12.4. Section 12.4 describes the basic integration algorithms such as leap-frog, verlet, etc... Figure 12.3 was revealing for the students as it compares the time scales in biological systems.

Chapter 11 (Monte-Carlo methods) provides a very comprehensive introduction to Monte-Carlo methods. We found particularly useful some of the subsections of random number generation and the treatment of Importance sampling and Markov chains in section 11.5.

As mentioned earlier we were particularly delighted with the amount of details given in each topic. For example chapters 7 and 8 provide all the formalism needed for the problems of molecular mechanics.In section 8.4 (bond angle potential) the author highlights the differences (both formally and by figures-see figure 8.4) between different formulations of the problem (see also figure 8.6). In Chapter 10 the author describes minimization algorithms in detail and shows some of the patterns that one observes in the Hessian associated to minimization functions of biological structures (see figs. 10.4, 10.5 and 10.11). She also makes very detailed comparisons between the different minimization methods (see figs 10. 2, 10.10). In chapter 12 she compares the different methods and initial conditions for the algorithms discussed (figs 12.3, 12.4, 12.6).

Overall we found that Prof. T. Schlick's book is very adequate for a broad spectrum of levels and very accessible to both graduate and undergraduate students interested in mathematical modeling and computational biology. It is also very well organized facilitating the option of selecting parts of the material for the classroom or for use in one's research.

Beautifully written!
As a person with no expertise in molecular modeling who wanted to learn about this field, this book is right on!I find the author's lively text to be as well-written and clear as any science textbook I have ever read.I especially enjoyed the first two chapters for their historical perspective and their practical illustrations of applications of genetics in the world today.These chapters can be understood by non-scientists, whereas the rest of the book is clearly designed for graduate students in any one of the science disciplines.

The interesting information sprinkled throughout the book, including the boxes and figures, help keep the reader stimulated and yearning for greater knowledge of this exciting field.The color graphics also complement the book nicely.Although the subject covered in the book is extremely broad, the author managed to convey the perspectives of multiple scientific disciplines (e.g., biology, chemistry, computer science, math) very well.The combination of breadth and depth in a readable style is remarkable.

Overall, I highly recommend this book to readers interested in the area.

Never short ofsomething exciting
It contains many many exitingproblems andstimulate to go throughthe world of art of biology and mathematics.This book canguidethe waywhere to go when you lost in the world of biomathematics, specificallymolecular modeling. It looks like a well-organized dictionary with analysis. So it is good for a beginner and also deep-thinker in computational biology field.

Excellent book for both students and researchers
This book covers state-of-arts technologies used in today's hot field: molecular modeling. The book is easy to understand and it is suitable for graduate students in both theoretic majors and experimental majors. The homeworks in the book are practical for students to learn basic molecular modeling computer skills very fast.

Dr. Schlick is an expert in this field and her group has published tons of molecular modeling research papers. Her expertise also makes this book valuable for computational scientific researchers. I highly recommend it. ... Read more

Book Description

Molecular modeling has undergone a remarkable transformation in the last 20 years, as biomolecular simulation moves from the realm of specialists to the wider academic community. Molecular Modeling of Proteins provides thorough introductions and a compilation of step-by-step methods applicable to problems faced by non-specialistsespecially those new to the software packages used in molecular modeling. Tips on troubleshooting and avoiding common pitfalls are included in this book, along with chapters covering a wide range of subjects ranging from free energy calculation to applications for drug design. Written by an internationally distinguished panel of investigators and outlining the most striking developments in the field, Molecular Modeling of Proteins is an invaluable resource for those in the industry, as well as a cutting-edge reference for students and professionals in the fields of chemistry, biochemistry, biology, biophysics and bioinformatics.

Customer Reviews (6)

Product Not as Pictured
Be wary. This product was received in a cheap cardboard box and not the plastic green storage case as they once were.The pieces are not arranged according to type for easy retrieval, they are just tossed together in a plastic bag inside the box.Even though the product is still the same functional product that I remember from years ago, I am very disappointed with the way this product was received.It makes it more difficult for myself and my students to learn using the kit. Amazon should change the picture or at the very list add to the description that the product is NOT received as pictured, but will be shipped in a plastic bag inside a reusable cardboard box.

Not what illustrated in picture
The product was chosen based on the picture and description. It was ultimatly returned because what the picture displayed was NOT was received from the order. It is important to not mislead what the product actually is going to be sent to the customer- the main difference was that no carrying case came with the product- therefore you cannot organize them as other kits allow.

Acceptable Kit, but not what was ordered
First off, this is a decent kit.It's small, so it's easy to carry around, but it's small, so there are only so many compounds that can be modeled with it.I bought two to get around this, which is great.The pieces from both kits fit in one box so it doesn't take up any extra space.Very nice.

This is not like some kits where the atoms are, well..., atomic and you connect tubes or sticks to form molecules.With this kit, there are sub-pieces that you use to build each atom depending on what it is.The sub-pieces are labeled sp3, sp2, sp, etc. to indicate how it should be used.It takes a little extra time to build each atom before you build a molecule, but the angles are always correct.Double bonds aren't just two single bonds bent to reach, they are the appropriate angle and shape.This limits the piecesyou can use, since they are very specific, so there is a downside to the positive.

Also, the bonds are post and tube.The post fits into the tube.It makes for tight connections and works pretty well, except you have to be careful that every single atom is configured to match the atom on the other side of the bond.If one side is post, the other better be tube.Often times you will need to pull apart what you have just done in order to reverse everything.It can be a serious pain in the butt.

The biggest downside is that the kit I received (Jan. 2007) is the eighth edition kit.It is not what is advertised here, at least when I ordered it and as I write this.The kit I got comes with a cheap cardboard box, NOT a plastic case.The pieces seem bigger than my TA's and it looks like there are less of them.I have not done a side by side comparison though.There are less black pieces in my kit than are in the picture here, that is for sure.The organizer is absent in this version too, so all the pieces just get piled into the cheap cardboard box and you have to sort through to find them.We can use these in exams and it is going to suck to have to dig through an unorganized mess of atom sub-pieces with the clock ticking down.An organizer style plastic case could be purchased separately from any hardware store, but that just adds to the cost and overhead.

All in all, it's an acceptable kit for the price, but what I received is not what is featured here.Very disappointing.I think I'm going to try to sell this and get one of the more expensive sets.

very good
Came in on time and was exactly what i expected.Good product.

Not for younger students
I was looking for a chemistry modeling kit that I could use to demonstrate to my homeschooled kids how atoms bond to eachother. This is not that kind of a kit! It is much more sophisticated -- the components are basically just the various types of bonds, and you have to just know that the atoms are there. It is not a ball-and-stick kind of kit, where you can show, for instance, that one oxygen bonded with two hydrogens makes water. This kit seems to be geared for college-level organic chemistry. The components seem to be well formulated for building complex organic compounds with many different types of bonds. It's just not for younger students; I would even hesitate before using it for high school students. Definitely not for middle school and younger. ... Read more

Book Description
Ideal for beginners, this book explains the basics of modeling in a competent yet easily understandable way. Following complete sections on the modeling of small molecules, protein modeling and chemogenomics, completely worked-out examples show the way to the reader's first modeling experiment.
This new, third edition features a new chapter on chemogenomics, reflecting the trend towards 'chemical biology', as well as the protein modeling example being completely rewritten for a better 'feel' of modeling complex biomolecules.
The authors are experienced university teachers who regularly hold courses on molecular modeling, making this a tried-and-tested text for teachers. It is equally valuable for experts, since it is the only book to evaluate the strengths and limitations of the molecular modeling techniques and software currently available. ... Read more

Customer Reviews (1)

Accelrys advertisement
This book describes what is essentially docking calculations in the context of the Accerlys software.The text is very qualitative and does not provide enough instruction to do any "molecular modeling".It seems to be more guidlines for various software packages sold by Accerlys. ... Read more

Customer Reviews (1)

Molecular Kit VERY helpful for Organic Chemistry Students
This kit goes perfectly with any organic chemitry class, in that it helps enormously to visualize practically any molecule, thereby alleviating the most common pain of organic chamistry students. Also great for children curious about chemistry. ... Read more

Book Description
The advent of ever more sophisticated molecular manipulation techniques has made it clear that cellular systems are far more complex and dynamic than previously thought. At the same time, experimental techniques are providing an almost overwhelming amount of new data. It is increasingly apparent that linking molecular and cellular structure to function will require the use of new computational tools.

This book provides specific examples, across a wide range of molecular and cellular systems, of how modeling techniques can be used to explore functionally relevant molecular and cellular relationships. The modeling techniques covered are applicable to cell, developmental, structural, and mathematical biology; genetics; and computational neuroscience. The book, intended as a primer for both theoretical and experimental biologists, is organized in two parts: models of gene activity and models of interactions among gene products. Modeling examples are provided at several scales for each subject. Each chapter includes an overview of the biological system in question and extensive references to important work in the area. ... Read more

Customer Reviews (3)

Informative, but not information I can use
Regulatory networks are central to every aspect of computational biology. Determining what they are, and what genes, proteins, and post-translational modifications interact is a major and exciting field of study.

I just didn't come away from this book with that excitement. I was hoping for more about the large-scale regulation networks, but these papers go down to the quantum mechanics of interactions between pairs of molecules. I appreciate that the exact interactions matter, and that computation is probably the only way to examine some kinds of interactions (e.g. the ones in lethal mutations). It's just not what I think of as a "network."

I was also hoping for some more specifics about the computation techniques. There were some interesting insights here. For example, I never thought about the similarities between steady state chemical equilibrium and steady state Markov model behavior before, but the formalisms have striking similarities. I was also interested in some of the information-based measures for determining how well a model represents a system. I learned that the statistical assumptions behind normal chemical "equilibrium" break down at the scale of bacteria - instead, presence or absence of individual molecules matters more. Still, those were isolated kinds of facts and never came together into a whole for me.

The range of views was worthwhile. On the whole, though, the models all seemed very low-level to me, probably not well suited to handling more than a few dozen interactions, and the computation specifics were not always explicit. I'm still looking for a book with more information that I can apply directly.

Excellent survey of the field
An excellent survey for anyone contemplating doing research in this area.The authors make a special effort to identify the open research problems, what has been done to date and what there is very little of.This book will bridge the gap for anyone with a background in Molecular Biology that wants to build computer models for cellular and genetic activities.It is especially focused on gene regulation, but also covers other modeling areas such as diffusion.In reading this book, you will appreciatge both the good start this field is off to, but also the long way to go before a complete cell can be modeled.A great area to do pioneering work.

it's about time!!!
For many years, biologists have been accumulating descriptions of biological "parts" with an almost complete lack of a framework for understanding how those parts might really work together.This book represents the first and so far only example I have seen of an effort to describe modeling techniques that are right now being developed to construct such a framework.There are other books on "computational biology", but most of them are focused only on measuring and comparing different strands of molecules-- this book describeshow computational techniques are starting to be applied to actually trying to understand how those molecules work together to generate life. On the outside jacket of the book, Bruce Alberts, President of the National Academy of Science, AND the guy whose book on molecular biology I had to buy for a lot of money when I was in college, describes the authors of this book as being "Brave".I would say it is an introduction to a "Brave New World".This has to be where biology is going -- Each of the chapters are written by different people, and as such there is some variation in readability.I also wish that the color illustrations were part of the chapter they refer to instead of being grouped in the middle.But most of the chapters start with enough of an overview to be understandable to anyone with a decent background in biology.And WOW -- biology is going to get much more exciting!! Oh one other thing -- the art on the inside of the jacket is wonderful - especially in contrast to the black cover with its standard diagram of metabolism -- I wonder if there is a message there:-) . ... Read more

Book Description
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

Book Description

Hybrid Methods of Molecular Modeling is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory.

Book Description
Provides comprehensive theoretical and experimental methods for molecular modeling of bioactive systems. Includes a comprehensive review of the scope and utility of the past and present broad array of molecular modeling techniques. Provides detailed experimental studies to be used in conjunction with molecular modeling to develop structure-function relationships. Examines the forces involved in protein structure and the interaction of these forces with cosolutes biological and industrial interest. ... Read more

Book Description
The dynamic development of various processes is a central problem of biology and indeed of all the sciences. The mathematics describing that development is, in general, complicated, because the models that are realistic are usually nonlinear. Consequently many biologists may not notice a possible application of theory. They may be unable to decide whether a particular model captures the essence of a system, or to appreciate that analysis of a model can reveal important aspects of biological problems and may even describe in detail how a system works. The aim of this textbook is to remedy the situation by adopting a general approach to model analysis and applying it several times to problems (drawn primarily from molecular and cellular biology) of gradually increasing biological and mathematical complexity. Although material of considerable sophistication is included, little mathematical background is required - only some exposure to elementary calculus; appendixes supply the necessary mathematics and the author concentrates on concepts rather than techniques. He also emphasizes the role of computers in giving a full picture of model behavior and complementing more qualitative analysis. Some problems suitable for computer analysis are also included. This is a class-tested textbook suitable for a one-semester course for advanced undergraduate and beginning graduate students in biology or applied mathematics. It can also be used as a source book for teachers and a reference for specialists. ... Read more

Book Description
Molecular Modeling is a powerful tool of computational chemistry and is widely used in many research areas, such as drug design or biotechnology. This volume publishes, in printed form, all articles on the subject published by the Journal of Molecular Modeling online in the Internet during 1998. The printed version guarantees easy access to all articles without connecting to the Internet; the accompanying CD delivers all articles including the multimedia applications and supplementary material not available online. ... Read more

Book Description
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

Book Description
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

Book Description
In the past two decades, new modeling efforts have gradually incorporated more molecular and structural detail in response to environmental and technical interests. Molecular Modeling in Heavy Hydrocarbon Conversions introduces a systematic molecule-based modeling approach with a system of chemical engineering software tools that can automate the entire model building, solution, and optimization process.Part I shows how chemical engineering principles provide a rigorous framework for the building, solution, and optimization of detailed kinetic models for delivery to process chemists and engineers. Part II presents illustrative examples that apply this approach to the development of kinetic models for complex process chemistries, such as heavy naphtha reforming and gas oil hydroprocessing.Molecular Modeling in Heavy Hydrocarbon Conversions develops the key tools and best possible approaches that process chemists and engineers can use to focus on the process chemistry and reaction kinetics for performing work that is repetitive or prone to human-error accurately and quickly. ... Read more

Customer Reviews (1)

Very Interesting
This book show a very interesting methodology for modeling complex feedstok, from tecnical ponit of view could be very usefull to solve some engeneering problems ... Read more

Book Description
Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials.

Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms.

Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure.  These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures. ... Read more