Electrostatics At The Molecular Level
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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.
Electrostatics At The Molecular Level
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Author : Ulrich Zűrcher
language : en
Publisher: Morgan & Claypool
Release Date : 2018-10-19
Electrostatics At The Molecular Level written by Ulrich Zűrcher and has been published by Morgan & Claypool this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-10-19 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. Electrostatics at the Molecular Level begins with the basics and then dives deeper into the topic, with the aim to familiarize the reader with electrostatic forces at the atomic and molecular level. The purpose of this text is not to find the most accurate calculation of bond length and binding energies. It focusses, rather, on a discussion of appropriate scales (for mass, time and length, among others).
Electrostatics At The Molecular Level
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Author : Ulrich Zürcher (Professor of physics)
language : en
Publisher:
Release Date : 2018
Electrostatics At The Molecular Level written by Ulrich Zürcher (Professor of physics) and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018 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 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
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Author : Zurcher Ulrich
language : en
Publisher:
Release Date : 2018
Electrostatics At The Molecular Level written by Zurcher Ulrich and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018 with categories.
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 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 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.
Molecular Structure
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Author : Norman L. Allinger
language : en
Publisher: John Wiley & Sons
Release Date : 2010-12-15
Molecular Structure written by Norman L. Allinger 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 2010-12-15 with Science categories.
A guide to analyzing the structures and properties of organic molecules Until recently, the study of organic molecules has traveled down two disparate intellectual paths—the experimental, or physical, method and the computational, or theoretical, method. Working somewhat independently of each other, these disciplines have guided research for decades, but they are now being combined efficiently into one unified strategy. Molecular Structure delivers the essential fundamentals on both the experimental and computational methods, then goes further to show how these approaches can join forces to produce more effective analysis of the structure and properties of organic compounds by: Looking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations Discussing various electronic effects, particularly stereoelectronic effects, including hyperconjugation, negative hyperconjugation, the Bohlmann and anomeric effects, and how and why these cause changes in structures and properties of molecules Illustrating complex carbohydrate effects such as the gauche effect, the delta-two effect, and the external anomeric torsional effect Covering hydrogen bonding, the CH bond, and how energies, especially heats of formation, can be affected Using molecular mechanics to tie all of these things together in the familiar language of the organic chemist, valence bond pictures Authored by a founding father of computational chemistry, Molecular Structure broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries. This work will also be of interest to many of those in tangential or dependent fields, including medicinal and pharmaceutical chemistry and pharmacology.
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.
Molecular Electronics
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Author : James M. Tour
language : en
Publisher: World Scientific
Release Date : 2003
Molecular Electronics written by James M. Tour and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Science categories.
This book presents an in-depth discussion on molecular electronics in an easy-to-understand manner, aiming at chemists, computer scientists, surface scientists, physicists, and applied mathematicians. Lighter overviews are provided for the science-minded layperson and the high tech entrepreneur in this nanoscale science. The author has included a detailed synthetic chemistry treasure chest, protocols of self-assembling routes for bottom-up fabrication atop silicon platforms, representative current-voltage and memory readouts from molecular devices, and overviews of present architectural and mathematical approaches to programming molecular computing machines. The investment and commercial insertion landscape is painted along with a ?Who's Who? in the molecular electronics business space. Advice and forewarnings are provided in a practical yet witty manner for the aspiring academic corporate founder and the business CEO wannabe seeking to establish a high tech company while wading through the idiosyncratic morass of university personalities and university-owned intellectual property.