Molecular Modeling and Simulation

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¿s ¿Molecular 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

Customer Reviews:

Outstanding introduction.......2004-05-13

... 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.......2004-02-17

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!.......2003-08-11

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 of something exciting.......2003-08-11

It contains many many exiting problems and stimulate to go through the world of art of biology and mathematics. This book can guide the way where to go when you lost in the world of biomathematics, specifically molecular 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.......2003-08-08

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.

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.

Customer Reviews:

Informative, but not information I can use.......2004-05-03

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.......2001-08-04

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!!!.......2001-04-03

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 describes how 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 :-) .

Molecular Gas Dynamics: Theory, Techniques, and Applications (Modeling and Simulation in Science, Engineering and Technology)

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Molecular Gas Dynamics: Theory, Techniques, and Applications (Modeling and Simulation in Science, Engineering and Technology)
Yoshio Sone
Manufacturer: Birkhäuser Boston
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Binding: Hardcover

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ASIN: 0817643451

Book Description

This self-contained work is an up-to-date treatment of the basic theory of molecular gas dynamics and its various applications. Recent progress in the field has greatly enhanced the original theory and stimulated interesting and critical gas dynamic phenomena and problems. This book, unique in the literature, presents working knowledge, theory, techniques, and typical phenomena in rarefied gases for theoretical development and applications.

Basic theory is developed in a systematic way and presented in a form easily applied to practical use. After presenting basic theory and various simple flows, such as unidirectional or quasi-unidirectional flows and flows around a sphere, the author discusses additional topics, including flows induced by temperature fields, which are typical in rarefied gases; flows with evaporation and condensation; and bifurcation of flows in rarefied gases. The appendix contains many useful fundamental formulae, as well as an explanation of the theoretical background for the direct simulation Monte Carlo (DSMC) method, easily accessible to nonmathematicians and not found elsewhere in the literature.

Existence of the ghost effect has made molecular gas dynamics indispensable to the study of a gas in the continuum limit, traditionally treated by classical fluid dynamics. In this book, the ghost and non-Navier–Stokes effects are demonstrated for typical examples—such as Bénard and Taylor–Couette problems—in the context of a new framework. An infinitesimal curvature effect is also discussed, with a long-standing problem of the bifurcation of the plane Couette flow worked out as an example.

Molecular Gas Dynamics is useful for those working in different communities where kinetic theory or fluid dynamics is important: graduate students, researchers, and practitioners in theoretical physics, applied mathematics, and various branches of engineering. The work may be used as a self-study reference or as a textbook in graduate-level courses on fluid dynamics, gas dynamics, kinetic theory, molecular or rarefied gas dynamics, microflows, and applied mathematics.

Molecular Modeling: Basic Principles and Applications

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Molecular Modeling: Basic Principles and Applications
Hans-Dieter Höltje , Wolfgang Sippl , Didier Rognan , and Gerd Folkers
Manufacturer: Wiley-VCH
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ASIN: 3527305890

Book Description

Written by experienced experts in the field, this book describes the basics to the extent necessary for reliably judging the results from molecular modeling calculations.
Without unnecessary overhead, it leads readers from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. Beginners are guided through their first modeling experiment, while routine users of modeling software are provided with invaluable troubleshooting hints. A unique resource for students, researchers and lecturers, now available in this all-new, enlarged edition.

"If the currently popular 'Dummies' series of computer books were to publish a volume on molecular modeling this would be it" (Journal of the American Chemical Society)

"The book is well written and assumes no prior knowledge of molecular biology, statistical mechanics, or quantum chemistry. The authors provide practical hints for the application of the majority of available programs in computational chemistry" (Computers in Physics)

Customer Reviews:

Accelrys advertisement.......2007-01-17

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.

Modeling and Simulation of Capsules and Biological Cells

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Modeling and Simulation of Capsules and Biological Cells

Manufacturer: Chapman & Hall/CRC
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Microflows and Nanoflows: Fundamentals and Simulation (Interdisciplinary Applied Mathematics)

ASIN: 1584883596

Book Description

In the past three decades, considerable progress has been made in the mathematical analysis, modeling, and simulation of the fluid dynamics of liquid capsules and biological cells. In this book, leaders in the field explore topics related to the modeling and numerical simulation of capsule fluid dynamics and cell biomechanics. Providing an outstanding overview of the subject, the authors include results from their own ongoing research. The book covers the fundamentals of cell and membrane mechanics, modeling hydrodynamics under various flow conditions, and drop and bubble dynamics associated with temperature variations and surfactant transport. The clear exposition and stand-alone format provided by Modeling and Simulation of Capsules and Biological Cells puts state-of-the-art information in a single source that will undoubtedly motivate further work in this developing field.

Modeling the Hydrogen Bond (Acs Symposium Series)

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Modeling the Hydrogen Bond (Acs Symposium Series)

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Book Description

Discusses theoretical methods, molecular modeling, and graphical analyses as applied to the study of hydrogen bonding in small organic molecules, bioorganic molecules including sugars in solution and as crystals, and synthetic and biopolymers. Explores the interrelationship between solvent and hydrogen bonding and the effects of hydrogen bonding on molecular electrostatic potential.

Chemical Applications of Molecular Modeling (Rsc Papaperbacks)

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Chemical Applications of Molecular Modeling (Rsc Papaperbacks)
Jonathan Goodman
Manufacturer: Royal Society of Chemistry
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ASIN: 0854045791

Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 1 (Lecture Notes in Physics)

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Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 1 (Lecture Notes in Physics)

Manufacturer: Springer
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Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 (Lecture Notes in Physics)

ASIN: 3540352708

Book Description

This extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. It will enable the graduate student and both the specialist and nonspecialist researcher to get acquainted with the tools necessary to carry out numerical simulations at an advanced level. Volume 2 published as LNP 704 (ISBN 3-540-35283-X) is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology.

Advances in Computational Methods for Macromolecular Modeling

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Advances in Computational Methods for Macromolecular Modeling

Manufacturer: Springer
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ASIN: 3540437568

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This special volume collects invited articles by participants of the Third International Workshop on Methods for Macromolecular Modeling, Courant Institute of Mathematical Sciences, Oct. 12-14, 2000. Leading developers of methods for biomolecular simulations review advances in Monte Carlo and molecular dynamics methods, free energy computational methods, fast electrostatics (particle-mesh Ewald and fast multipole methods), mathematics, and molecular neurobiology, nucleic acid simulations, enzyme reactions, and other essential applications in biomolecular simulations. A Perspectives article by the editors assesses the directions and impact of macromolecular modeling research, including genomics and proteomics. These reviews and original papers by applied mathematicians, theoretical chemists, biomedical researchers, and physicists are of interest to interdisciplinary research students, developers and users of biomolecular methods in academia and industry.

Applying Molecular and Materials Modeling

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Comprehensive review of the atomistic simulations field

Applying Molecular and Materials Modeling

Manufacturer: Springer
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Binding: Hardcover

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ASIN: 1402009062

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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.

Customer Reviews:

Comprehensive review of the atomistic simulations field.......2004-01-02

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.

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