Molecular Modeling At The Atomic Scale
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Molecular Modeling At The Atomic Scale
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Author : Ruhong Zhou
language : en
Publisher: CRC Press
Release Date : 2014-08-21
Molecular Modeling At The Atomic Scale written by Ruhong Zhou and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-21 with Science categories.
Although molecular modeling has been around for a while, the groundbreaking advancement of massively parallel supercomputers and novel algorithms for parallelization is shaping this field into an exciting new area. Developments in molecular modeling from experimental and computational techniques have enabled a wide range of biological applications. Responding to this renaissance, Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology includes discussions of advanced techniques of molecular modeling and the latest research advancements in biomolecular applications from leading experts. The book begins with a brief introduction of major methods and applications, then covers the development of cutting-edge methods/algorithms, new polarizable force fields, and massively parallel computing techniques, followed by descriptions of how these novel techniques can be applied in various research areas in molecular biology. It also examines the self-assembly of biomacromolecules, including protein folding, RNA folding, amyloid peptide aggregation, and membrane lipid bilayer formation. Additional topics highlight biomolecular interactions, including protein interactions with DNA/RNA, membrane, ligands, and nanoparticles. Discussion of emerging topics in biomolecular modeling such as DNA sequencing with solid-state nanopores and biological water under nanoconfinement round out the coverage. This timely summary contains the perspectives of leading experts on this transformation in molecular biology and includes state-of-the-art examples of how molecular modeling approaches are being applied to critical questions in modern quantitative biology. It pulls together the latest research and applications of molecular modeling and real-world expertise that can boost your research and development of applications in this rapidly changing field.
Molecular Modeling At The Atomic Scale
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Author : Ruhong Zhou
language : en
Publisher: CRC Press
Release Date : 2014-08-21
Molecular Modeling At The Atomic Scale written by Ruhong Zhou and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-21 with Science categories.
Although molecular modeling has been around for a while, the groundbreaking advancement of massively parallel supercomputers and novel algorithms for parallelization is shaping this field into an exciting new area. Developments in molecular modeling from experimental and computational techniques have enabled a wide range of biological applications.
Atomic Scale Modeling Of Nanosystems And Nanostructured Materials
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Author : Carlo Massobrio
language : en
Publisher: Springer
Release Date : 2010-01-19
Atomic Scale Modeling Of Nanosystems And Nanostructured Materials written by Carlo Massobrio and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-01-19 with Technology & Engineering categories.
Understanding the structural organization of materials at the atomic scale is a lo- standing challenge of condensed matter physics and chemistry. By reducing the size of synthesized systems down to the nanometer, or by constructing them as collection of nanoscale size constitutive units, researchers are faced with the task of going beyond models and interpretations based on bulk behavior. Among the wealth of new materials having in common a “nanoscale” ngerprint, one can encounter systems intrinsically extending to a few nanometers (clusters of various compo- tions), systems featuring at least one spatial dimension not repeated periodically in space and assemblies of nanoscale grains forming extended compounds. For all these cases, there is a compelling need of an atomic-scale information combining knowledge of the topology of the system and of its bonding behavior, based on the electronic structure and its interplay with the atomic con gurations. Recent dev- opments in computer architectures and progresses in available computational power have made possible the practical realization of a paradygma that appeared totally unrealistic at the outset of computer simulations in materials science. This consists inbeing able to parallel (at least inprinciple) any experimental effort by asimulation counterpart, this occurring at the scale most appropriate to complement and enrich the experiment.
Modeling Electrochemical Energy Storage At The Atomic Scale
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Author : Martin Korth
language : en
Publisher: Springer
Release Date : 2018-11-30
Modeling Electrochemical Energy Storage At The Atomic Scale written by Martin Korth and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-30 with Science categories.
The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. The chapters “Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions” and “Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review” are available open access under a CC BY 4.0 License via link.springer.com.
Atomic Scale Modelling Of Electrochemical Systems
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Author : Marko M. Melander
language : en
Publisher: John Wiley & Sons
Release Date : 2021-09-09
Atomic Scale Modelling Of Electrochemical Systems written by Marko M. Melander 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 2021-09-09 with Science categories.
Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.
Molecular Modeling And Simulation
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Author : Tamar Schlick
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-18
Molecular Modeling And Simulation written by Tamar Schlick and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-04-18 with Science categories.
Science is a way of looking, reverencing. And the purpose of all science, like living, which amounts to the same thing, is not the ac cumulation of gnostic power, the fixing of formulas for the name of God, the stockpiling of brutal efficiency, accomplishing the sadistic myth of progress. The purpose of science is to revive and cultivate a perpetual state of wonder. For nothing deserves wonder so much as our capacity to experience it. Roald Hoffman and Shira Leibowitz Schmidt, in Old Wine, New Flasks: Re. flections on Science and Jewish Tradition (W. H. Freeman, 1997). Challenges in Teaching Molecular Modeling This textbook evolved from a graduate course termed Molecular Modeling intro duced in the fall of 1996 at New York University. The primary goal of the course is to stimulate excitement for molecular modeling research - much in the spirit of Hoffman and Leibowitz Schmidt above - while providing grounding in the discipline. Such knowledge is valuable for research dealing with many practical problems in both the acadernic and industrial sectors, from developing treatments for AIDS (via inhibitors to the protease enzyme of the human imrnunodeficiency virus, HIV-1) to designing potatoes that yie1d spot-free potato chips (via trans genic potatoes with altered carbohydrate metabolism). In the course of writing xii Preface this text, the notes have expanded to function also as an introduction to the field for scientists in other disciplines by providing a global perspective into problems and approaches, rather than a comprehensive survey.
Advanced Sampling And Modeling In Molecular Simulations For Slow And Large Scale Biomolecular Dynamics
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Author : Xiakun Chu
language : en
Publisher: Frontiers Media SA
Release Date : 2022-01-07
Advanced Sampling And Modeling In Molecular Simulations For Slow And Large Scale Biomolecular Dynamics written by Xiakun Chu 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 2022-01-07 with Science categories.
Multiscale Modeling For Process Safety Applications
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Author : Arnab Chakrabarty
language : en
Publisher: Butterworth-Heinemann
Release Date : 2015-11-29
Multiscale Modeling For Process Safety Applications written by Arnab Chakrabarty and has been published by Butterworth-Heinemann this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-29 with Technology & Engineering categories.
Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and/or computer simulations of hazardous scenarios. As multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited, this book provides information on the fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. The book goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions. Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book. - Provides the only comprehensive source addressing the use of multiscale modeling in the context of process safety - Bridges multiscale modeling with process safety, enabling the reader to understand mapping between problem detail and effective usage of resources - Presents an overall picture of addressing safety problems in all levels of modeling and the latest approaches to each in the field - Features worked out examples, case studies, and a question bank to aid understanding and involvement for the reader
Molecular Modeling Of Geochemical Reactions
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Author : James D. Kubicki
language : en
Publisher: John Wiley & Sons
Release Date : 2016-07-12
Molecular Modeling Of Geochemical Reactions written by James D. Kubicki 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 2016-07-12 with Science categories.
Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
Rendering Life Molecular
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Author : Natasha Myers
language : en
Publisher: Duke University Press
Release Date : 2015-08-27
Rendering Life Molecular written by Natasha Myers and has been published by Duke University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-27 with Social Science categories.
What are living bodies made of? Protein modelers tell us that our cells are composed of millions of proteins, intricately folded molecular structures on the scale of nanoparticles. Proteins twist and wriggle as they carry out the activities that keep cells alive. Figuring out how to make these unruly substances visible, tangible, and workable is a challenging task, one that is not readily automated, even by the fastest computers. Natasha Myers explores what protein modelers must do to render three-dimensional, atomic-resolution models of these lively materials. Rendering Life Molecular shows that protein models are not just informed by scientific data: model building entangles a modeler’s entire sensorium, and modelers must learn to feel their way through the data in order to interpret molecular forms. Myers takes us into protein modeling laboratories and classrooms, tracking how gesture, affect, imagination, and intuition shape practices of objectivity. Asking, ‘What is life becoming in modelers' hands?’ she tunes into the ways they animate molecules through their moving bodies and other media. In the process she amplifies an otherwise muted liveliness inflecting mechanistic accounts of the stuff of life.