Electrostatics Of Atoms And Molecules
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Electrostatics Of Atoms And Molecules
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Author : Shridhar R. Gadre
language : en
Publisher: Universities Press
Release Date : 2000
Electrostatics Of Atoms And Molecules written by Shridhar R. Gadre and has been published by Universities Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Electrostatics categories.
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.
Molecular Electrostatic Potentials
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Author : J.S. Murray
language : en
Publisher: Elsevier
Release Date : 1996-11-22
Molecular Electrostatic Potentials written by J.S. Murray and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-11-22 with Science categories.
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.
Electrostatics At The Molecular Level
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Author : Ulrich Zürcher
language : en
Publisher: Morgan & Claypool Publishers
Release Date : 2018-10-24
Electrostatics At The Molecular Level written by Ulrich Zürcher and has been published by Morgan & Claypool Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-10-24 with Science categories.
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.
Molecular Level Atomistic And Structural Insights On Biological Macromolecules Inhibition And Dynamics Studies
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Author : Chandrabose Selvaraj
language : en
Publisher: Frontiers Media SA
Release Date : 2024-03-14
Molecular Level Atomistic And Structural Insights On Biological Macromolecules Inhibition And Dynamics Studies written by Chandrabose Selvaraj and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-03-14 with Science categories.
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.
Computational Electrostatics For Biological Applications
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Author : Walter Rocchia
language : en
Publisher: Springer
Release Date : 2014-11-29
Computational Electrostatics For Biological Applications written by Walter Rocchia and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-29 with Science categories.
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.
Chemical Electrostatics
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Author : Fernando Galembeck
language : en
Publisher: Springer
Release Date : 2017-03-09
Chemical Electrostatics written by Fernando Galembeck and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-03-09 with Science categories.
This book provides new clues for understanding electrostatic charging in solids and liquids, resulting from the surge of research in this active area of science that is taking place since the 1990's but is still largely unknown to most researchers, lecturers and engineers. Written by a leading researcher in this field, this book describes the formation and properties of the Earth capacitor, the production of environmental electricity and its effect on natural and anthropic systems and examines many situations in which water may play a decisive role in electrostatic behavior. The authors present an informed critique of the long-held assumption that pure substances should be electroneutral. In this regard, the authors show that charge partition and accumulation is expected considering the electrochemical potential under non-zero electrostatic potential, which prevails at Earth surface. This book provides conceptual tools to guide the reader through the complexities and consequences of electrostatic phenomena while covering exciting current topics such as energy scavenging from the environment, electrostatic based green production, energy-saving processes, electrochemistry at the solid-gas interface, therapeutic electrostatic treatments, applications in sanitation and pest control and control of atmospheric electricity and its use in climate engineering.
Dielectric Materials And Electrostatics
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Author : Olivier Gallot-Lavallée
language : en
Publisher: John Wiley & Sons
Release Date : 2013-07-01
Dielectric Materials And Electrostatics written by Olivier Gallot-Lavallée and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-07-01 with Technology & Engineering categories.
An introduction to the physics of electrical insulation, this book presents the physical foundations of this discipline and the resulting applications. It is structured in two parts. The first part presents a mathematical and intuitive approach to dielectrics; various concepts, including polarization, induction, forces and losses are discussed. The second part provides readers with the keys to understanding the physics of solid, liquid and gas insulation. It comprises a phenomenological description of discharges in gas and its resulting applications. Finally, the main electrical properties of liquids and solids are presented, in order to explain the phenomena of electrical degradation, dissipation and breakdown. Contents 1. Mathematical Examination of Dielectrics 2. Physical Examination of Dielectrics Appendix 1. List of Figures Appendix 2. List of Symbols Appendix 3. List of Useful Values Appendix 4. Reminder about Dielectric Spectroscopy Appendix 5. Reminder about Transitory Currents
Environmental Health Perspectives
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Author :
language : en
Publisher:
Release Date : 1985
Environmental Health Perspectives written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1985 with Environmental health categories.
Encyclopedia Of Physical Organic Chemistry 6 Volume Set
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Author : Zerong Wang
language : en
Publisher: John Wiley & Sons
Release Date : 2017-04-17
Encyclopedia Of Physical Organic Chemistry 6 Volume Set written by Zerong Wang and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-04-17 with Science categories.
Winner of 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE This encyclopedia offers a comprehensive and easy reference to physical organic chemistry (POC) methodology and techniques. It puts POC, a classical and fundamental discipline of chemistry, into the context of modern and dynamic fields like biochemical processes, materials science, and molecular electronics. Covers basic terms and theories into organic reactions and mechanisms, molecular designs and syntheses, tools and experimental techniques, and applications and future directions Includes coverage of green chemistry and polymerization reactions Reviews different strategies for molecular design and synthesis of functional molecules Discusses computational methods, software packages, and more than 34 kinds of spectroscopies and techniques for studying structures and mechanisms Explores applications in areas from biology to materials science The Encyclopedia of Physical Organic Chemistry has won the 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE. The PROSE Awards recognize the best books, journals and digital content produced by professional and scholarly publishers. Submissions are reviewed by a panel of 18 judges that includes editors, academics, publishers and research librarians who evaluate each work for its contribution to professional and scholarly publishing. You can find out more at: proseawards.com Also available as an online edition for your library, for more details visit Wiley Online Library
Large Scale Quantum Mechanical Enzymology
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Author : Greg Lever
language : en
Publisher: Springer
Release Date : 2015-06-06
Large Scale Quantum Mechanical Enzymology written by Greg Lever and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-06-06 with Science categories.
This work establishes linear-scaling density-functional theory (DFT) as a powerful tool for understanding enzyme catalysis, one that can complement quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics simulations. The thesis reviews benchmark studies demonstrating techniques capable of simulating entire enzymes at the ab initio quantum-mechanical level of accuracy. DFT has transformed the physical sciences by allowing researchers to perform parameter-free quantum-mechanical calculations to predict a broad range of physical and chemical properties of materials. In principle, similar methods could be applied to biological problems. However, even the simplest biological systems contain many thousands of atoms and are characterized by extremely complex configuration spaces associated with a vast number of degrees of freedom. The development of linear-scaling density-functional codes makes biological molecules accessible to quantum-mechanical calculation, but has yet to resolve the complexity of the phase space. Furthermore, these calculations on systems containing up to 2,000 atoms can capture contributions to the energy that are not accounted for in QM/MM methods (for which the Nobel prize in Chemistry was awarded in 2013) and the results presented here reveal profound shortcomings in said methods.