Molecular Modelling: Principles & Applications (2nd Edition) by Andrew Leach Book Info Provides a broad introduction to the techniques employed in molecular modeling and computational chemistry. The first part covers quantum mechanics and the second deals with the energy models such as minimization, molecular dynamics and Monte Carlo simulations. Paper. --This text refers to an out of print or unavailable edition of this title. From the Back Cover This important new edition is for postgraduate students of chemistry, medicinal chemistry and biochemistry studying molecular modelling and computational chemistry. The book will also be useful for researchers in academia and in the pharmaceutical and chemical industries and those teaching or attending courses in molecular modelling. The new edition provides background theory in the techniques of molecular modelling, illustrated with applications from the physical, chemical and biological...

Introduction to Computational Chemistry by Frank Jensen From Book News, Inc. Provides an account of the fundamental principals underlying different methods, ranging from classical to sophisticated quantum models. Although the main focus is on molecular structures and energetics, the text also covers molecular properties, dynamical aspects, relativistic methods, and qualitative models. Some understanding of introductory quantum mechanics and elementary mathematics is assumed. Book News, Inc.®, Portland, OR --This text refers to the Hardcover edition. Book Description Introduction to Computational Chemistry Frank Jensen Odense University, Denmark Computational chemistry is a rapidly emerging and developing area, combining theoretical models with computers to investigate a variety of chemical phenomena. Increasingly applied throughout chemistry, computational methods are becoming an integral part of modern chemical research. Introduction to Computational Chemistry provides a comprehensive account of the fundamental principles underlying different methods,... read more

Molecular Modeling and Simulation by Tamar Schlick (Hardcover) Book Info This book evolved from an interdisciplinary graduate course entitled Molecular Modeling developed at NYU. 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 tools. 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

Essentials of Computational Chemistry : Theories and Models by Christopher J. Cramer (Author) (Paperback) 5 Star Review Cramers' book is an excellent introduction to the field of computational chemistry. The book is organized in 15 chapters. Chapter 1 gives you a general overview on the interplay between Theory, Computation and Modeling. The next two chapters are devoted to molecular mechanics (ch. 2) and to simulation of molecular ensembles (ch. 3), namely molecular dynamics and Monte Carlo methods, which are necessary for a better understanding of later chapters on condensed phases (see ch. 11 and 12). Note, however, that quantum chemical methods are the main subject of this book and if you want to learn more about molecular simulation (i.e. force field-based methods), you will need to consult books like Frenkel & Smit's "Understanding Molecular Simulation" or else. Chapter 4 lays the foundations of molecular orbital (MO) theory and is closely followed by ch. 5 (semiempirical methods) and 6 (ab initio Hartree-Fock MO method). Electron correlation methods are discussed in ch. 7 while ch. 8 is devoted to density functional theory (DFT), whose merits and demerits in solving molecular problems are being compared to MO theory (cf. paragraph 8.5). The remaining six chapters discuss about charge distribution and spectroscopic properties (ch. 9), thermodynamic properties (ch. 10), implicit (ch. 11) and explicit (ch. 12) models for condensed phases, hybrid QM/MM methods (ch. 13), excited electronic states (ch. 14), and adiabatic reaction dynamics (ch. 15). At first sight, the book contains a lot of good written text, meaning that the author has placed special care in writing a book for beginners. This, however, does not mean that more experienced person should not consult/read the book. On the contrary, the expert may refresh/integrate his or her knowledge by selecting specific chapters, each sufficiently self-contained. A praiseworthy aspect of this book is seen at the end of each chapter where you will find a "Case study", showing how the learned concepts can be exploited to solve real chemical problems, followed by the "suggested readings" and "references" sections. I rated this book with five stars since it is clearly written and well organized. This book's brother is Jensen's "Introduction to Computational Chemistry", which should be consulted in your next learning step.

The Art of Molecular Dynamics Simulation by Dennis Rapaport (Author) (Paperback) Book Description The extremely powerful technique of molecular dynamics simulation involves solving the classical many-body problem in contexts relevant to the study of matter at the atomistic level. Since there is no alternative approach capable of handling this extremely broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This book is a blend of tutorial and recipe collection, providing both an introduction to the subject for beginners and a reference manual for the more experienced practitioner. It is organized as a series of case studies that take the reader through each of the steps from formulating the problem, developing the necessary software, and then using the programs to make actual measurements. The second edition of the book includes a substantial amount of new material as well as completely rewritten software.

Computational Chemistry (Oxford Chemistry Primers, 29) by Guy H. Grant, et al (Paperback) Book Description The uses of computers in chemistry are many and varied, from the modelling of solid state systems to the design of complex molecules which can be used as drugs. This text provides an introduction to the many methods currently used by practising computational chemists and shows the value of computers in modern chemical research. The authors describe the various computational techniques available and explain how they can be applied to single molecules, to assemblies of molecules, and to molecules undergoing reaction. An introductory chapter outlines the hardware and software available, and looks at some applications and developments. Subsequent chapters cover quantum mechanics, molecular mechanics, statistical mechanics, the modelling of biomolecules, and drug design. While emphasizing the use of computers to model biological systems, the authors explain how the methods can be applied to a wide range of chemical problems. Synopsis The application of computing technology to chemical research ranges from the modelling of solid state systems to the design of complex molecules which can be used as drugs. This primer provides an introduction to the many methods currently used by practising computational chemists and shows the value of computers in modern chemical research. The authors describe the various computational techniques available and explain how they can be applied to single molecules, to assemblies of molecules, and... read more

Introduction to Protein Structure by Carl-Ivar Branden, John Tooze (Contributor) (Paperback) From Book News, Inc. Illustrates (in clear color diagrams) and explains for both biologists and chemists the structural and functional logic that has emerged from the latest accumulated data on protein structures. Annotation copyright Book News, Inc. Portland, Or. 5 Star Review This book was a pleasant surprise in almost every respect. I found it a gentle, clear exposition of material that can be hugely complicated. The text works upwards from amino acids, the building blocks, through the interactions of shape and chemical affinity, to views of proteins in action. By the time they appear, muscle fibers and virus capsules follow naturally from the discussion. This gives simple, concise descriptions of how proteins' shape emerge from its sequence. It goes on to describe protein control of DNA, to explain virus and muscle structure, and to hint at modern drug design. 'Protein Structure' requires some background in organic chemistry and in the ideas of molecular genetics. For example, you should already be familiar with steric hindrance and with the idea of regulatory regions in DNA. Branden and Tooze reward the prepared reader with a well-considered series of discussions. These include enzyme action, photosynthesis, virus self-assembly, muscle fibers, DNA binding, and more. I had never seen an actual chain of chemical events that turn light into usable chemical energy. This book stepped through it (for a bacterium, at least) in just few paragraphs and drawings. But the whole book is like that - it sustains a remarkable density of information, always in a very readable style. The text is laid out in a simple and appealing way, and is profusely illustrated. The illustration is one of this book's wonderful strengths. Almost all of the discussion is carried in diagrams as well as in words, and the authors freely use as many different diagrams as needed to make each idea understandable. The illustration style is simple and consistent; most drawings use one of three or four conventions for describing proteins. Almost all of the illustrations seem to be hand-drawn with colored pencil. Still, the corpus of illsutrations is among the most communicative I have seen in any book. Artists aspiring to illustrate science (or to communicate any idea) should read Tufte, then treat this book as a uniquely successful case study. My only complaint about this book had to do with the quality of its printing. A few pages in my copy have bad register, colors are not consistent from page to page, and the one major photograph is weirdly over-sharpened. I must also admit that I do not need a deep knowledge of protein structure and function - I scanned the book quickly, and read only parts with care. The book repaid that effort richly, and I expect that it will reward more careful readers even more. I'm not a biochemist, but I strongly recommend 'Protein Structure' to anyone at all interested in the topic. --This text refers to the Paperback edition

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