Download or read book Simulation and Theory of Electrostatic Interactions in Solution Computational Chemistry Biophysics and Aqueous Solutions written by Lawrence R. Pratt and published by American Institute of Physics. This book was released on 1999-11-08 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a book of contributions on the treatment of long-ranged electrostatic interactions in molecular simulations of thermodynamically large systems, and of specific computational applications involving physical chemistry of solutions, dielectric models and hydration, and biomolecules and membranes. The contributors were encouraged to "write what you want graduate students to read when they encounter these problems first" so that this volume will be used for students of physics, chemistry, and biophysics taking up these research problems. Some topics covered are: Molecular theory of solutions; electrostatic interactions; simulation of biological macromolecules and membranes; dielectric models of hydration; molecular dynamics.
Download or read book Computational Electrostatics for Biological Applications written by Walter Rocchia and published by Springer. This book was released on 2014-11-29 with total page 311 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents established and new approaches to perform calculations of electrostatic interactions at the nanoscale, with particular focus on molecular biology applications. It is based on the proceedings of the Computational Electrostatics for Biological Applications international meeting, which brought together researchers in computational disciplines to discuss and explore diverse methods to improve electrostatic calculations. Fostering an interdisciplinary approach to the description of complex physical and biological problems, this book encompasses contributions originating in the fields of geometry processing, shape modeling, applied mathematics, and computational biology and chemistry. The main topics covered are theoretical and numerical aspects of the solution of the Poisson-Boltzmann equation, surveys and comparison among geometric approaches to the modelling of molecular surfaces and related discretization and computational issues. It also includes a number of contributions addressing applications in biology, biophysics and nanotechnology. The book is primarily intended as a reference for researchers in the computational molecular biology and chemistry fields. As such, it also aims at becoming a key source of information for a wide range of scientists who need to know how modeling and computing at the molecular level may influence the design and interpretation of their experiments.
Download or read book Electrostatic Effects in Soft Matter and Biophysics written by Christian Holm and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 529 pages. Available in PDF, EPUB and Kindle. Book excerpt: Soft Condensed Matter commonly deals with materials that are mechanically soft and, more importantly, particularly prone to thermal fluctuation effects. Charged soft matter systems are especially interesting: they can be manufactured artificially as polyelectrolytes to serve as superabsorbers in dypers, as flocculation and retention agents, as thickeners and gelling agents, and as oil-recovery process aids. They are also abundant in living organisms, mostly performing important structural (e.g. membranes) and functional (e.g. DNA) tasks. The book describes the many areas in soft matter and biophysics where electrostatic interactions play an important role. It offers in-depth coverage of recent theoretical approaches, advances in computer simulation, and novel experimental techniques. Readership: Advanced undergraduate level in physics, physical chemistry, and theoretical biochemistry.
Download or read book The Potential Distribution Theorem and Models of Molecular Solutions written by Tom L. Beck and published by Cambridge University Press. This book was released on 2006-08-31 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: An understanding of statistical thermodynamic molecular theory is fundamental to the appreciation of molecular solutions. This complex subject has been simplified by the authors with down-to-earth presentations of molecular theory. Using the potential distribution theorem (PDT) as the basis, the text provides a discussion of practical theories in conjunction with simulation results. The authors discuss the field in a concise and simple manner, illustrating the text with useful models of solution thermodynamics and numerous exercises. Modern quasi-chemical theories that permit statistical thermodynamic properties to be studied on the basis of electronic structure calculations are given extended development, as is the testing of those theoretical results with ab initio molecular dynamics simulations. The book is intended for students taking up research problems of molecular science in chemistry, chemical engineering, biochemistry, pharmaceutical chemistry, nanotechnology and biotechnology.
Download or read book Single ion Solvation written by Philippe Hünenberger and published by Royal Society of Chemistry. This book was released on 2011 with total page 697 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ions are ubiquitous in chemical, technological, ecological and biological processes. Characterizing their role in these processes requires in the first place the evaluation of the thermodynamic parameters associated with the solvation of a given ion. However, due to the constraint of electroneutrality, the involvement of surface effects and the ambiguous connection between microscopic and macroscopic descriptions, the determination of single-ion solvation properties via both experimental and theoretical approaches turns out to be a very difficult and highly controversial problem. This unique book provides an up-to-date, compact and consistent account of the research field of single-ion solvation thermodynamics that has over one hundred years of history and still remains largely unsettled. By reviewing the various approaches employed to date, establishing the relevant connections between single-ion thermodynamics and electrochemistry, resolving conceptual ambiguities, and giving an exhaustive data compilation (in the context of alkali and halide hydration), this book provides a consistent synthesis, in-depth understanding and clarification of a large and sometimes very confusing research field. Single-Ion Solvation: Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities is primarily aimed at researchers (professors, postgraduates, graduates, and industrial researchers) concerned with processes involving ionic solvation properties (these are ubiquitous, eg. in physical/organic/analytical chemistry, electrochemistry, biochemistry, pharmacology, geology, and ecology). Because of the concept definitions and data compilations it contains, it is also a useful reference book to have in a university library. Finally, it may be of general interest to anyone wanting to learn more about ions and solvation.
Download or read book Unfolded Proteins written by and published by Elsevier. This book was released on 2002-11-04 with total page 422 pages. Available in PDF, EPUB and Kindle. Book excerpt: A variety of complementary techniques and approaches have been used to characterize peptide and protein unfolding induced by temperature, pressure, and solvent. Volume 62, Unfolded Proteins, assembles these complementary views to develop a more complete picture of denatured peptides and proteins. The unifying observation common to all chapters is the detection of preferred backbone confirmations in experimentally accessible unfolded states. - Peptide and protein unfolding induced by temperature, pressure, and solvent - Denatured peptides and proteins - Detection of preferred backbone confirmations in experimentally accessible unfolded states
Download or read book Free Energy Calculations written by Christophe Chipot and published by Springer Science & Business Media. This book was released on 2007-01-08 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
Download or read book Encyclopedia of Chemical Physics and Physical Chemistry written by John H. Moore and published by CRC Press. This book was released on 2023-07-03 with total page 986 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research. For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.
Download or read book Annual Reports in Computational Chemistry written by Ralph A. Wheeler and published by Newnes. This book was released on 2012-12-31 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines - Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists
Download or read book Journal written by American Chemical Society and published by . This book was released on 2004 with total page 1352 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book American Book Publishing Record written by and published by . This book was released on 2000-07 with total page 1872 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computation of Electron Transfer in Proteins written by Dmitry Medvedev and published by . This book was released on 2002 with total page 506 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Directory of Published Proceedings written by and published by . This book was released on 2001 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nucleation and Atmospheric Aerosols written by and published by . This book was released on 2000 with total page 936 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-13 with total page 1451 pages. Available in PDF, EPUB and Kindle. Book excerpt: The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
Download or read book Books In Print 2004 2005 written by Ed Bowker Staff and published by R. R. Bowker. This book was released on 2004 with total page 3274 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Fundamental Physics of Ferroelectrics 2001 written by Henry Krakauer and published by American Institute of Physics. This book was released on 2001-08-31 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume addresses a broad range of experimental topics on the nature of ferroelectrics, including recent developments in piezoelectricity, phase transitions, alloy properties, thin films, and first-principles theory of polarization in insulators. The papers will be of interest to researchers and graduate students working in the fundamental materials sciences.
