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Electrostatics at the Molecular Level by Ulrich Zürcher (Professor of physics) Pdf
Electrostatic forces are essential for the hierarchical structure of matter: electrons are bound to the atomic nucleus by electrostatic forces; atoms carry (partial) charges and ions with opposite charges attract and form (chemical) bonds. Small residual electrostatic forces between molecules allow them to form macroscopic structures such as crystals. Electrostatic interactions explain pseudo-forces used in popular computer programs used to model the properties of atoms, molecules, and proteins. By beginning with the basics and then diving deeper into the topic, this book aims to familiarize the reader with electrostatic forces at the atomic and molecular level.
Electrostatics at the Molecular Level by Ulrich Zürcher Pdf
Electrostatic forces are essential for the hierarchical structure of matter: electrons are bound to the atomic nucleus by electrostatic forces; atoms carry (partial) charges and ions with opposite charges attract and form (chemical) bonds. Small residual electrostatic forces between molecules allow them to form macroscopic structures such as crystals. Electrostatic interactions explain pseudo-forces used in popular computer programs used to model properties of atoms, molecules, and proteins. By beginning with the basics and then diving deeper into the topic, this book aims to familiarize the reader with electrostatic forces at the atomic and molecular level.
Electrostatics of Atoms and Molecules by Shridhar R. Gadre,Rajendra N. Shirsat Pdf
This book introduces the subject of molecular electrostatics to postgraduate students, teachers and young researchers in chemistry, physics and biology. It discusses rigorous as well as applied aspects of the molecular electrostatic potential (MESP) and provides an essence of relevant mathematical arguments, without going into detailed derivations. A number of color illustrations highlight the salient features of MESP.
Computational Electrostatics for Biological Applications by Walter Rocchia,Michela Spagnuolo Pdf
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.
Molecular Electrostatic Potentials by J.S. Murray,K. Sen Pdf
Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons. This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful.
Molecular Level Atomistic and Structural Insights on Biological Macromolecules, Inhibition, and Dynamics Studies by Chandrabose Selvaraj,Emilia Pedone,Jung-Kul Lee,Sanjeev Kumar Singh Pdf
Everything in a living organism relies on biological macromolecules, which have the role of enzymatic chemical transformations, formation of structures, transportation, catalysis, and regulation of biological processes. They are complex biological structures that require an atomistic understanding. A molecular understanding of biological macromolecules has had a massive impact on the pharmaceutical, biotechnological, and chemical industries. Specifically, new enzymatic structures are being discovered through various experimental and computational methods, by describing an atomistic-level insight into function, mechanism, role in reactions and their inhibition. Those atom-level illustrations are mainly focused through enzyme kinetics, enzyme inhibition, mutational and conformational analysis through quantum mechanical and molecular dynamics methods.
Electrical Interactions in Molecular Biophysics by Raymond Gabler Pdf
Electrical Interactions in Molecular Biophysics: An Introduction deals with electrical interactions between biomolecules and therefore encompasses two disciplines, molecular biology and physics. The emphasis is on the electrical nature of biochemical or molecular biological reactions. The principles of electrostatics are used to explain some of the basic units of structure on a molecular level. Comprised of nine chapters, this book opens with an overview of the concepts and structures of biochemistry, with particular reference to different structural biochemical groups and how they are used as building blocks in forming molecules. The following chapters discuss the basics of elementary electrostatics; dielectric constants and dipoles; the dipole moments of biomolecules; van der Waals forces; and Debye-Huckel theory. Water and water structure are also considered from a physical standpoint. The final chapter is devoted to experimental techniques that rely upon the electrical properties of biomolecules and explains what types of information can be obtained from each experimental form. This monograph will be of interest to students and practitioners in biochemistry, molecular biology, biophysics, or microbiology.
Large-Scale Scientific Computing by Ivan Lirkov Pdf
This book constitutes the thoroughly refereed post-proceedings of the 5th International Conference on Large-Scale Scientific Computations, LSSC 2005, held in Sozopol, Bulgaria in June 2005. The 75 revised full papers presented together with five invited papers were carefully reviewed and selected for inclusion in the book. The papers are organized in topical sections.
Practical Aspects of Computational Chemistry I by Jerzy Leszczynski,Manoj Shukla Pdf
Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals. Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.
Chemical Applications of Atomic and Molecular Electrostatic Potentials by Peter Politzer,Donald G. Truhlar Pdf
On March 26-27, 1980, a symposium organized by one of us (P. P. ) was held at the l79th American Chemical Society National ~1eeting in Houston, Texas, under the sponsorship of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry. The symposium was entitled "The Role of the Electrostatic Potential in Chemistry," and it served as a stimulus for this book. The original scope and coverage have been broadened, however; included here, in addition to contributions from the eleven invited symposium speakers and two of the poster-session participants, are four papers that were specially invited for this book. Furthermore, several authors have taken this opportunity to present at least partial reviews of the areas being discussed. Most of the manuscripts were completed in the late spring and early summer of 1980. We hope that this book will achieve two goals: First, we are trying to provide an overall picture, including recent advances, of current chemical research, both fundamental and applied, involving the electrostatic potential. Second, we want to convey an appreci ation of both the powers and also the limitations of the electro static potential approach. In order to achieve these goals, we have selected contributors whose research areas provide a very broad coverage of the field. Throughout the book, we have used a. u.
Single-Molecule Cellular Biophysics by Mark C. Leake Pdf
Recent advances in single molecule science have presented a new branch of science: single molecule cellular biophysics, combining classical cell biology with cutting-edge single molecule biophysics. This textbook explains the essential elements of this new discipline, from the state-of-the-art single molecule techniques to real-world applications in unravelling the inner workings of the cell. Every effort has been made to ensure the text can be easily understood by students from both the physical and life sciences. Mathematical derivations are kept to a minimum whilst unnecessary biological terminology is avoided and text boxes provide readers from either background with additional information. 100 end-of-chapter exercises are divided into those aimed at physical sciences students, those aimed at life science students and those that can be tackled by students from both disciplines. The use of case studies and real research examples make this textbook indispensable for undergraduate students entering this exciting field.
Computational Science - ICCS 2003. Part 1. by Peter Sloot Pdf
The four-volume set LNCS 2657, LNCS 2658, LNCS 2659, and LNCS 2660 constitutes the refereed proceedings of the Third International Conference on Computational Science, ICCS 2003, held concurrently in Melbourne, Australia and in St. Petersburg, Russia in June 2003. The four volumes present more than 460 reviewed contributed and invited papers and span the whole range of computational science, from foundational issues in computer science and algorithmic mathematics to advanced applications in virtually all application fields making use of computational techniques. These proceedings give a unique account of recent results in the field.
Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields.
