#### Ingvar Eidhammer Computational and Statistical Methods for Protein Quantification by Mass Spectrometry

The definitive introduction to data analysis in quantitative proteomics This book provides all the necessary knowledge about mass spectrometry based proteomics methods and computational and statistical approaches to pursue the planning, design and analysis of quantitative proteomics experiments. The author’s carefully constructed approach allows readers to easily make the transition into the field of quantitative proteomics. Through detailed descriptions of wet-lab methods, computational approaches and statistical tools, this book covers the full scope of a quantitative experiment, allowing readers to acquire new knowledge as well as acting as a useful reference work for more advanced readers. Computational and Statistical Methods for Protein Quantification by Mass Spectrometry: Introduces the use of mass spectrometry in protein quantification and how the bioinformatics challenges in this field can be solved using statistical methods and various software programs. Is illustrated by a large number of figures and examples as well as numerous exercises. Provides both clear and rigorous descriptions of methods and approaches. Is thoroughly indexed and cross-referenced, combining the strengths of a text book with the utility of a reference work. Features detailed discussions of both wet-lab approaches and statistical and computational methods. With clear and thorough descriptions of the various methods and approaches, this book is accessible to biologists, informaticians, and statisticians alike and is aimed at readers across the academic spectrum, from advanced undergraduate students to post doctorates entering the field.

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Подробнее#### Ingvar Eidhammer Computational Methods for Mass Spectrometry Proteomics

Proteomics is the study of the subsets of proteins present in different parts of an organism and how they change with time and varying conditions. Mass spectrometry is the leading technology used in proteomics, and the field relies heavily on bioinformatics to process and analyze the acquired data. Since recent years have seen tremendous developments in instrumentation and proteomics-related bioinformatics, there is clearly a need for a solid introduction to the crossroads where proteomics and bioinformatics meet. Computational Methods for Mass Spectrometry Proteomics describes the different instruments and methodologies used in proteomics in a unified manner. The authors put an emphasis on the computational methods for the different phases of a proteomics analysis, but the underlying principles in protein chemistry and instrument technology are also described. The book is illustrated by a number of figures and examples, and contains exercises for the reader. Written in an accessible yet rigorous style, it is a valuable reference for both informaticians and biologists. Computational Methods for Mass Spectrometry Proteomics is suited for advanced undergraduate and graduate students of bioinformatics and molecular biology with an interest in proteomics. It also provides a good introduction and reference source for researchers new to proteomics, and for people who come into more peripheral contact with the field.

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#### David Young Computational Chemistry

A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses computational chemistry connections to biochemical systems and polymers. Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques. Describes how the choice of methods of software affects requirements for computer memory and processing time.

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Подробнее#### Ahmed Shabana A. Computational Dynamics

A practical approach to the computational methods used to solve real-world dynamics problems Computational dynamics has grown rapidly in recent years with the advent of high-speed digital computers and the need to develop simulation and analysis computational capabilities for mechanical and aerospace systems that consist of interconnected bodies. Computational Dynamics, Second Edition offers a full introduction to the concepts, definitions, and techniques used in multibody dynamics and presents essential topics concerning kinematics and dynamics of motion in two and three dimensions. Skillfully organized into eight chapters that mirror the standard learning sequence of computational dynamics courses, this Second Edition begins with a discussion of classical techniques that review some of the fundamental concepts and formulations in the general field of dynamics. Next, it builds on these concepts in order to demonstrate the use of the methods as the foundation for the study of computational dynamics. Finally, the book presents different computational methodologies used in the computer-aided analysis of mechanical and aerospace systems. Each chapter features simple examples that show the main ideas and procedures, as well as straightforward problem sets that facilitate learning and help readers build problem-solving skills. Clearly written and ready to apply, Computational Dynamics, Second Edition is a valuable reference for both aspiring and practicing mechanical and aerospace engineers.

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Подробнее#### D. Young C. Computational Drug Design. A Guide for Computational and Medicinal Chemists

Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

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Подробнее#### Ko Ker-I Theory of Computational Complexity

Praise for the First Edition «…complete, up-to-date coverage of computational complexity theory…the book promises to become the standard reference on computational complexity.» -Zentralblatt MATH A thorough revision based on advances in the field of computational complexity and readers’ feedback, the Second Edition of Theory of Computational Complexity presents updates to the principles and applications essential to understanding modern computational complexity theory. The new edition continues to serve as a comprehensive resource on the use of software and computational approaches for solving algorithmic problems and the related difficulties that can be encountered. Maintaining extensive and detailed coverage, Theory of Computational Complexity, Second Edition, examines the theory and methods behind complexity theory, such as computational models, decision tree complexity, circuit complexity, and probabilistic complexity. The Second Edition also features recent developments on areas such as NP-completeness theory, as well as: A new combinatorial proof of the PCP theorem based on the notion of expander graphs, a research area in the field of computer science Additional exercises at varying levels of difficulty to further test comprehension of the presented material End-of-chapter literature reviews that summarize each topic and offer additional sources for further study Theory of Computational Complexity, Second Edition, is an excellent textbook for courses on computational theory and complexity at the graduate level. The book is also a useful reference for practitioners in the fields of computer science, engineering, and mathematics who utilize state-of-the-art software and computational methods to conduct research. A thorough revision based on advances in the field of computational complexity and readers’feedback, the Second Edition of Theory of Computational Complexity presents updates to theprinciples and applications essential to understanding modern computational complexitytheory. The new edition continues to serve as a comprehensive resource on the use of softwareand computational approaches for solving algorithmic problems and the related difficulties thatcan be encountered.Maintaining extensive and detailed coverage, Theory of Computational Complexity, SecondEdition, examines the theory and methods behind complexity theory, such as computationalmodels, decision tree complexity, circuit complexity, and probabilistic complexity. The SecondEdition also features recent dev

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Подробнее#### Группа авторов Computational Models of Brain and Behavior

A comprehensive Introduction to the world of brain and behavior computational models This book provides a broad collection of articles covering different aspects of computational modeling efforts in psychology and neuroscience. Specifically, it discusses models that span different brain regions (hippocampus, amygdala, basal ganglia, visual cortex), different species (humans, rats, fruit flies), and different modeling methods (neural network, Bayesian, reinforcement learning, data fitting, and Hodgkin-Huxley models, among others). Computational Models of Brain and Behavior is divided into four sections: (a) Models of brain disorders; (b) Neural models of behavioral processes; (c) Models of neural processes, brain regions and neurotransmitters, and (d) Neural modeling approaches. It provides in-depth coverage of models of psychiatric disorders, including depression, posttraumatic stress disorder (PTSD), schizophrenia, and dyslexia; models of neurological disorders, including Alzheimer’s disease, Parkinson’s disease, and epilepsy; early sensory and perceptual processes; models of olfaction; higher/systems level models and low-level models; Pavlovian and instrumental conditioning; linking information theory to neurobiology; and more. Covers computational approximations to intellectual disability in down syndrome Discusses computational models of pharmacological and immunological treatment in Alzheimer's disease Examines neural circuit models of serotonergic system (from microcircuits to cognition) Educates on information theory, memory, prediction, and timing in associative learning Computational Models of Brain and Behavior is written for advanced undergraduate, Master's and PhD-level students—as well as researchers involved in computational neuroscience modeling research.

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Подробнее#### Группа авторов Computational Pharmaceutical Solid State Chemistry

This book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications. • Provides descriptive and applied state-of-the-art computational approaches and workflows to guide pharmaceutical solid state chemistry experiments and to support/troubleshoot API solid state selection • Includes real industrial case examples related to application of modeling methods in problem solving • Useful as a supplementary reference/text for undergraduate, graduate and postgraduate students in computational chemistry, pharmaceutical and biotech sciences, and materials science

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Подробнее#### Группа авторов Mathematical and Computational Modeling

Illustrates the application of mathematical and computational modeling in a variety of disciplines With an emphasis on the interdisciplinary nature of mathematical and computational modeling, Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts features chapters written by well-known, international experts in these fields and presents readers with a host of state-of-the-art achievements in the development of mathematical modeling and computational experiment methodology. The book is a valuable guide to the methods, ideas, and tools of applied and computational mathematics as they apply to other disciplines such as the natural and social sciences, engineering, and technology. Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts also features: Rigorous mathematical procedures and applications as the driving force behind mathematical innovation and discovery Numerous examples from a wide range of disciplines to emphasize the multidisciplinary application and universality of applied mathematics and mathematical modeling Original results on both fundamental theoretical and applied developments in diverse areas of human knowledge Discussions that promote interdisciplinary interactions between mathematicians, scientists, and engineers Mathematical and Computational Modeling: With Applications in the Natural and Social Sciences, Engineering, and the Arts is an ideal resource for professionals in various areas of mathematical and statistical sciences, modeling and simulation, physics, computer science, engineering, biology and chemistry, industrial, and computational engineering. The book also serves as an excellent textbook for graduate courses in mathematical modeling, applied mathematics, numerical methods, operations research, and optimization.

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Подробнее#### Lodhi Huma M. Elements of Computational Systems Biology

Groundbreaking, long-ranging research in this emergent field that enables solutions to complex biological problems Computational systems biology is an emerging discipline that is evolving quickly due to recent advances in biology such as genome sequencing, high-throughput technologies, and the recent development of sophisticated computational methodologies. Elements of Computational Systems Biology is a comprehensive reference covering the computational frameworks and techniques needed to help research scientists and professionals in computer science, biology, chemistry, pharmaceutical science, and physics solve complex biological problems. Written by leading experts in the field, this practical resource gives detailed descriptions of core subjects, including biological network modeling, analysis, and inference; presents a measured introduction to foundational topics like genomics; and describes state-of-the-art software tools for systems biology. Offers a coordinated integrated systems view of defining and applying computational and mathematical tools and methods to solving problems in systems biology Chapters provide a multidisciplinary approach and range from analysis, modeling, prediction, reasoning, inference, and exploration of biological systems to the implications of computational systems biology on drug design and medicine Helps reduce the gap between mathematics and biology by presenting chapters on mathematical models of biological systems Establishes solutions in computer science, biology, chemistry, and physics by presenting an in-depth description of computational methodologies for systems biology Elements of Computational Systems Biology is intended for academic/industry researchers and scientists in computer science, biology, mathematics, chemistry, physics, biotechnology, and pharmaceutical science. It is also accessible to undergraduate and graduate students in machine learning, data mining, bioinformatics, computational biology, and systems biology courses.

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Подробнее#### Kenny Lipkowitz B. Reviews in Computational Chemistry

Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.

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Подробнее#### Kenny Lipkowitz B. Reviews in Computational Chemistry

THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. * A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. * ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE. FROM REVIEWS OF THE SERIES «Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library.»-JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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Подробнее#### Francisco Chinesta Natural Element Method for the Simulation of Structures and Processes

Computational mechanics is the discipline concerned with the use of computational methods to study phenomena governed by the principles of mechanics. Before the emergence of computational science (also called scientific computing) as a «third way» besides theoretical and experimental sciences, computational mechanics was widely considered to be a sub-discipline of applied mechanics. It is now considered to be a sub-discipline within computational science. This book presents a recent state of the art on the foundations and applications of the meshless natural element method in computational mechanics, including structural mechanics and material forming processes involving solids and Newtonian and non-Newtonian fluids.

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Подробнее#### Kenny Lipkowitz B. Reviews in Computational Chemistry

Not only a major reference work for sale to the library market, Reviews in Computational Chemistry is now a purchase by individuals due to the explosive growth in the use of computational chemistry throughout many scientific disciplines. In an instructional and nonmathematical style, these books provide an access to computational methods often outside a researcher's area of expertise. Volumes 9 & 10 represent the next two volumes in the successful series designed to help the chemistry community keep current with the many new developments in computational techniques. Many chapters are written as tutorials to introduce the many facets of computational chemistry, including molecular modeling, computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). The authors provide necessary background and theory, strategies for implementing the methods, pitfalls to avoid, applications, and references.

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Подробнее#### Har Jason Advances in Computational Dynamics of Particles, Materials and Structures

Computational methods for the modeling and simulation of the dynamic response and behavior of particles, materials and structural systems have had a profound influence on science, engineering and technology. Complex science and engineering applications dealing with complicated structural geometries and materials that would be very difficult to treat using analytical methods have been successfully simulated using computational tools. With the incorporation of quantum, molecular and biological mechanics into new models, these methods are poised to play an even bigger role in the future. Advances in Computational Dynamics of Particles, Materials and Structures not only presents emerging trends and cutting edge state-of-the-art tools in a contemporary setting, but also provides a unique blend of classical and new and innovative theoretical and computational aspects covering both particle dynamics, and flexible continuum structural dynamics applications. It provides a unified viewpoint and encompasses the classical Newtonian, Lagrangian, and Hamiltonian mechanics frameworks as well as new and alternative contemporary approaches and their equivalences in [start italics]vector and scalar formalisms[end italics] to address the various problems in engineering sciences and physics. Highlights and key features Provides practical applications, from a unified perspective, to both particle and continuum mechanics of flexible structures and materials Presents new and traditional developments, as well as alternate perspectives, for space and time discretization Describes a unified viewpoint under the umbrella of Algorithms by Design for the class of linear multi-step methods Includes fundamentals underlying the theoretical aspects and numerical developments, illustrative applications and practice exercises The completeness and breadth and depth of coverage makes Advances in Computational Dynamics of Particles, Materials and Structures a valuable textbook and reference for graduate students, researchers and engineers/scientists working in the field of computational mechanics; and in the general areas of computational sciences and engineering.

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Подробнее#### Kenny Lipkowitz B. Reviews in Computational Chemistry

THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES «Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library.»-Journal of the American Chemical Society

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