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Information Theory of Molecular Systems

Information Theory of Molecular Systems Author Roman F. Nalewajski
ISBN-10 9780080459745
Release 2006-03-31
Pages 462
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As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information "distance" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT), followed by an outline of the main ideas and techniques of IT, including several illustrative applications to molecular systems. Coverage includes information origins of the chemical bond, unbiased definition of molecular fragments, adequate entropic measures of their internal (intra-fragment) and external (inter-fragment) bond-orders and valence-numbers, descriptors of their chemical reactivity, and information criteria of their similarity and independence. Information Theory of Molecular Systems is recommended to graduate students and researchers interested in fresh ideas in the theory of electronic structure and chemical reactivity. ·Provides powerful tools for tackling both classical and new problems in the theory of the molecular electronic structure and chemical reactivity ·Introduces basic concepts of the modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT) ·Outlines main ideas and techniques of Information Theory

Information Theory Evolution and the Origin of Life

Information Theory  Evolution  and the Origin of Life Author Hubert P. Yockey
ISBN-10 0521802938
Release 2005-04-18
Pages 259
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Information Theory, Evolution and the Origin of Life presents a timely introduction to the use of information theory and coding theory in molecular biology. The genetical information system, because it is linear and digital, resembles the algorithmic language of computers. George Gamow pointed out that the application of Shannon's information theory breaks genetics and molecular biology out of the descriptive mode into the quantitative mode and Dr Yockey develops this theme, discussing how information theory and coding theory can be applied to molecular biology. He discusses how these tools for measuring the information in the sequences of the genome and the proteome are essential for our complete understanding of the nature and origin of life. The author writes for the computer competent reader who is interested in evolution and the origins of life.

Information and Communication Theory in Molecular Biology

Information  and Communication Theory in Molecular Biology Author Martin Bossert
ISBN-10 9783319547299
Release 2017-08-01
Pages 374
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This edited monograph presents the collected interdisciplinary research results of the priority program “Information- and Communication Theory in Molecular Biology (InKoMBio, SPP 1395)”, funded by the German Research Foundation DFG, 2010 until 2016. The topical spectrum is very broad and comprises, but is not limited to, aspects such as microRNA as part of cell communication, information flow in mammalian signal transduction pathway, cell-cell communication, semiotic structures in biological systems, as well as application of methods from information theory in protein interaction analysis. The target audience primarily comprises research experts in the field of biological signal processing, but the book is also beneficial for graduate students alike.

Molecular Communication

Molecular Communication Author Tadashi Nakano
ISBN-10 9781107023086
Release 2013-09-12
Pages 192
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A comprehensive guide written by pioneers in the field, providing a detailed introduction to the state of the art in molecular communication.

Molecular Information Theory and Practice

Molecular Information  Theory and Practice Author James A. Bosworth, Ph.D.
ISBN-10 9781684098996
Release 2017-02-20
Pages 186
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Information systems exist to answer questions from the user or to accumulate and filter data to provide a store of what stakeholders have determined to be of value for decision making or evaluation. It has been found that systems development often is done in an environment where the mission and goal are unclear, the budget is either nonexistent or ill-defined, and the project manager is not prepared for the effort. In the field of information science, there are two sayings that come to the professional mind when a system fails: “Garbage in, garbage out,” and “When you don't know where you are, any map will do.” Molecular Information Theory and Practice provides a method that allows management to relate in a common environment with IT professionals. With the implementation of this method, IT staff can complete a new design or system upgrade on time and on budget.

A Practical Introduction to the Simulation of Molecular Systems

A Practical Introduction to the Simulation of Molecular Systems Author Martin J. Field
ISBN-10 9781139465816
Release 2007-07-19
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Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through

Advances in the Theory of Atomic and Molecular Systems

Advances in the Theory of Atomic and Molecular Systems Author Piotr Piecuch
ISBN-10 9048125960
Release 2009-09-30
Pages 448
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Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

Information Theory Models of Instabilities in Critical Systems

Information Theory Models of Instabilities in Critical Systems Author Rodrick Wallace
ISBN-10 9789813147300
Release 2016-08-18
Pages 244
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The book is a unique exploration of a spectrum of unexpected analogs to psychopathologies likely to afflict real-time critical systems, written by a specialist in the epidemiology of mental disorders. The purpose of this book is to develop a set of information-theoretic statistical tools for analyzing the instabilities of real-time cognitive systems at those varying scales and levels of organization, with special focus on high level machine function. The book should be of particular interest to both industry and academic scientists, and government regulators, concerned with driverless cars on intelligent roads. Many of the same concerns also afflict high-end automated weapons systems. The book should appeal to students, researchers, and industrial and governmental administrators facing the design, operation, and maintenance of real time critical systems ranging across manufacturing facilities, transportation, finance, and military operations.


Infochemistry Author Konrad Szacilowski
ISBN-10 9780470710876
Release 2012-04-25
Pages 416
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Infochemistry: Information Processing at the Nanoscale, defines a new field of science, and describes the processes, systems and devices at the interface between chemistry and information sciences. The book is devoted to the application of molecular species and nanostructures to advanced information processing. It includes the design and synthesis of suitable materials and nanostructures, their characterization, and finally applications of molecular species and nanostructures for information storage and processing purposes. Divided into twelve chapters; the first three chapters serve as an introduction to the basic concepts of digital information processing, its development, limitations and finally introduces some alternative concepts for prospective technologies. Chapters four and five discuss traditional low-dimensional metals and semiconductors and carbon nanostructures respectively, while further chapters discuss Photoelectrochemical photocurrent switching and related phenomena and self-organization and self-assembly. Chapters eight, nine and ten discuss information processing at the molecular level, and eleven describes information processing in natural systems. The book concludes with a discussion of the future prospects for the field. Further topics: Traditional electronic device development is rapidly approaching a limit, so molecular scale information processing is critical in order to meet increasing demand for high computational power Characterizes chemical systems not according to their chemical nature, but according to their role as prospective information technology elements Covers the application of molecular species and nanostructures as molecular scale logic gates, switches, memories, and complex computing devices This book will be of particular interest to researchers in nanoelectronics, organic electronics, optoelectronics, chemistry and materials science.

Towards an Information Theory of Complex Networks

Towards an Information Theory of Complex Networks Author Matthias Dehmer
ISBN-10 0817649042
Release 2011-08-26
Pages 395
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For over a decade, complex networks have steadily grown as an important tool across a broad array of academic disciplines, with applications ranging from physics to social media. A tightly organized collection of carefully-selected papers on the subject, Towards an Information Theory of Complex Networks: Statistical Methods and Applications presents theoretical and practical results about information-theoretic and statistical models of complex networks in the natural sciences and humanities. The book's major goal is to advocate and promote a combination of graph-theoretic, information-theoretic, and statistical methods as a way to better understand and characterize real-world networks. This volume is the first to present a self-contained, comprehensive overview of information-theoretic models of complex networks with an emphasis on applications. As such, it marks a first step toward establishing advanced statistical information theory as a unified theoretical basis of complex networks for all scientific disciplines and can serve as a valuable resource for a diverse audience of advanced students and professional scientists. While it is primarily intended as a reference for research, the book could also be a useful supplemental graduate text in courses related to information science, graph theory, machine learning, and computational biology, among others.

Variational Methods in Molecular Modeling

Variational Methods in Molecular Modeling Author Jianzhong Wu
ISBN-10 9789811025020
Release 2016-12-17
Pages 324
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This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.

Theory of Simple Liquids

Theory of Simple Liquids Author Jean-Pierre Hansen
ISBN-10 0080455077
Release 2006-02-08
Pages 428
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The third edition of Theory of Simple Liquids is an updated, advanced, but self-contained introduction to the principles of liquid-state theory. It presents the modern, molecular theory of the structural, thermodynamic interfacial and dynamical properties of the liquid phase of materials constituted of atoms, small molecules or ions. This book leans on concepts and methods form classical Statistical Mechanics in which theoretical predictions are systematically compared with experimental data and results from numerical simulations. The overall layout of the book is similar to that of the previous two editions however, there are considerable changes in emphasis and several key additions including: •up-to-date presentation of modern theories of liquid-vapour coexistence and criticality •areas of considerable present and future interest such as super-cooled liquids and the glass transition •the area of liquid metals, which has grown into a mature subject area, now presented as part of the chapter ionic liquids •Provides cutting-edge research in the principles of liquid-state theory •Includes frequent comparisons of theoretical predictions with experimental and simulation data •Suitable for researchers and post-graduates in the field of condensed matter science (Physics, Chemistry, Material Science), biophysics as well as those in the oil industry

Molecular System Bioenergetics

Molecular System Bioenergetics Author Valdur Saks
ISBN-10 9783527621101
Release 2008-01-08
Pages 633
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In this first integrated view, practically each of the world's leading experts has contributed to this one and only authoritative resource on the topic. Bringing systems biology to cellular energetics, they address in detail such novel concepts as metabolite channeling and medical aspects of metabolic syndrome and cancer.

Concepts and Methods in Modern Theoretical Chemistry

Concepts and Methods in Modern Theoretical Chemistry Author Swapan Kumar Ghosh
ISBN-10 9781466505315
Release 2016-04-19
Pages 498
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Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity. This book covers a wide range of subjects, including discussions on the following topics: DFT, particularly the functional and conceptual aspects Excited states, molecular electrostatic potentials, and intermolecular interactions General theoretical aspects and application to molecules Clusters and solids, electronic stress, and electron affinity difference The information theory and the virial theorem New periodic tables The role of the ionization potential Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This comprehensive book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.

Information Theory and Evolution

Information Theory and Evolution Author John Avery
ISBN-10 9789814401241
Release 2012
Pages 264
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Information Theory and Evolution discusses the phenomenon of life, including its origin and evolution (and also human cultural evolution), against the background of thermodynamics, statistical mechanics, and information theory. Among the central themes is the seeming contradiction between the second law of thermodynamics and the high degree of order and complexity produced by living systems. This paradox has its resolution in the information content of the Gibbs free energy that enters the biosphere from outside sources, as the author will show. The role of information in human cultural evolution is another focus of the book. The first edition of Information Theory and Evolution made a strong impact on thought in the field by bringing together results from many disciplines. The new second edition offers updated results based on reports of important new research in several areas, including exciting new studies of the human mitochondrial and Y-chromosomal DNA. Another extensive discussion featured in the second edition is contained in a new appendix devoted to the relationship of entropy and Gibbs free energy to economics. This appendix includes a review of the ideas of Alfred Lotka, Frederick Soddy, Nicholas Georgiescu-Roegen and Herman E. Daly, and discusses the relevance of these ideas to the current economic crisis. The new edition discusses current research on the origin of life, the distinction between thermodynamic information and cybernetic information, new DNA research and human prehistory, developments in current information technology, and the relationship between entropy and economics.

Intelligent Design Or Evolution

Intelligent Design Or Evolution Author Stuart Pullen
ISBN-10 9780976639404
Release 2005
Pages 291
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This volume examines issues associated with chemical evolution, the origin of life, and the evolution of molecular knowledge. It develops statistical models to describe the evolution of the first genes and proteins, but the fact that naturalistic laws fail to explain the origin of life implies that life was created.

Charge and Energy Transfer Dynamics in Molecular Systems

Charge and Energy Transfer Dynamics in Molecular Systems Author Volkhard May
ISBN-10 9783527633814
Release 2011-04-27
Pages 580
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This 3rd edition has been expanded and updated to account for recent developments, while new illustrative examples as well as an enlarged reference list have also been added. It naturally retains the successful concept of its predecessors in presenting a unified perspective on molecular charge and energy transfer processes, thus bridging the regimes of coherent and dissipative dynamics, and establishing a connection between classic rate theories and modern treatments of ultrafast phenomena. Among the new topics are: - Time-dependent density functional theory - Heterogeneous electron transfer, e.g. between molecules and metal or semiconductor surfaces - Current flows through a single molecule. While serving as an introduction for graduate students and researchers, this is equally must-have reading for theoreticians and experimentalists, as well as an aid to interpreting experimental data and accessing the original literature.