The Art Of Molecular Dynamics Simulation Second Edition

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The Art Of Molecular Dynamics Simulation

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Author : D. C. Rapaport
language : en
Publisher: Cambridge University Press
Release Date : 2004-04

The Art Of Molecular Dynamics Simulation written by D. C. Rapaport and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-04 with Science categories.

First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.

The Art Of Molecular Dynamics Simulation

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Author : D. C. Rapaport
language : en
Publisher: Cambridge University Press
Release Date : 2004-04-01

The Art Of Molecular Dynamics Simulation written by D. C. Rapaport and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-04-01 with Science categories.

The extremely powerful technique of molecular dynamics simulation involves solving the classical many-body problem in contexts relevant to the study of matter at the atomistic level. Since there is no alternative approach capable of handling this extremely broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This book, first published in 2004, is a blend of tutorial and recipe collection, providing both an introduction to the subject for beginners and a reference manual for the more experienced practitioner. It is organized as a series of case studies that take the reader through each of the steps from formulating the problem, developing the necessary software, and then using the programs to make actual measurements. The second edition of the book includes a substantial amount of new material as well as completely rewritten software.

The Art Of Molecular Dynamics Simulation Second Edition

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Author : D. Rapaport
language : en
Publisher:
Release Date : 2004

The Art Of Molecular Dynamics Simulation Second Edition written by D. Rapaport and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with categories.

The extremely powerful technique of molecular dynamics simulation involves solving the classical many-body problem in contexts relevant to the study of matter at the atomistic level. Since there is no alternative approach capable of handling this extremely broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This book is a blend of tutorial and recipe collection, providing both an introduction to the subject for beginners and a reference manual for the more experienced practitioner. It is organized as a series of case studies that take the reader through each of the steps from formulating the problem, developing the necessary software, and then using the programs to make actual measurements. The second edition of the book includes a substantial amount of new material as well as completely rewritten software.

Understanding Molecular Simulation

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Author : Daan Frenkel
language : en
Publisher: Elsevier
Release Date : 2001-10-19

Understanding Molecular Simulation written by Daan Frenkel and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-10-19 with Science categories.

Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.

Computational Molecular Dynamics Challenges Methods Ideas

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Author : Peter Deuflhard
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Computational Molecular Dynamics Challenges Methods Ideas written by Peter Deuflhard 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 2012-12-06 with Mathematics categories.

On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brought together computational scientists in fields like biochemistry, biophysics, physical chemistry, or statistical physics and numerical analysts as well as computer scientists working on the advancement of algorithms, for a total of over 120 participants from 19 countries. In the course of the symposium, the speakers agreed to produce a representative volume that combines survey articles and original papers (all refereed) to give an impression of the present state of the art of Molecular Dynamics. The 29 articles of the book reflect the main topics of the Berlin meeting which were i) Conformational Dynamics, ii) Thermodynamic Modelling, iii) Advanced Time-Stepping Algorithms, iv) Quantum-Classical Simulations and Fast Force Field and v) Fast Force Field Evaluation.

Proceedings Of Second International Conference On Computing Communications And Cyber Security

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Author : Pradeep Kumar Singh
language : en
Publisher: Springer Nature
Release Date : 2021-05-24

Proceedings Of Second International Conference On Computing Communications And Cyber Security written by Pradeep Kumar Singh and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-05-24 with Technology & Engineering categories.

This book features selected research papers presented at the Second International Conference on Computing, Communications, and Cyber-Security (IC4S 2020), organized in Krishna Engineering College (KEC), Ghaziabad, India, along with Academic Associates; Southern Federal University, Russia; IAC Educational, India; and ITS Mohan Nagar, Ghaziabad, India during 3–4 October 2020. It includes innovative work from researchers, leading innovators, and professionals in the area of communication and network technologies, advanced computing technologies, data analytics and intelligent learning, the latest electrical and electronics trends, and security and privacy issues.

Handbook Of Graphene Volume 8

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Author : Sulaiman Wadi Harun
language : en
Publisher: John Wiley & Sons
Release Date : 2019-06-12

Handbook Of Graphene Volume 8 written by Sulaiman Wadi Harun 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 2019-06-12 with Technology & Engineering categories.

The eighth volume in a series of handbooks on graphene research and applications The Handbook of Graphene, Volume 8: Technology and Innovations discusses the role of graphene-based applications in technological advancements. Topics include graphene materials used in circuit board repairs; RFID antenna and sensor fabrication; and wearable healthcare electronics. Chapters present detailed information on: modeling methods used in graphene research; applications of graphene-on-silicon photonic integrated circuits; the development of graphene for engineering applications; and other graphene subjects of interest to scientists, chemists and physicists.

Fatigue Of Materials At Very High Numbers Of Loading Cycles

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Author : Hans-Jürgen Christ
language : en
Publisher: Springer
Release Date : 2018-11-19

Fatigue Of Materials At Very High Numbers Of Loading Cycles written by Hans-Jürgen Christ and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-19 with Technology & Engineering categories.

This book represents the final reports of the scientific projects funded within the DFG-SPP1466 and, hence, provides the reader with the possibility to familiarize with the leading edge of VHCF research. It draws a balance on the existing knowledge and its enhancement by the joint research action of the priority program. Three different material classes are dealt with: structural metallic materials, long-fiber-reinforced polymers and materials used in micro-electro-mechanical systems. The project topics address the development of suitable experimental techniques for high-frequency testing and damage monitoring, the characterization of damage mechanisms and damage evolution, the development of mechanism-based models and the transfer of the obtained knowledge and understanding into engineering regulations and applications.

Advances In Quantum Chemistry Ratner Volume

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Author :
language : en
Publisher: Academic Press
Release Date : 2017-05-25

Advances In Quantum Chemistry Ratner Volume written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-05-25 with Science categories.

Advances in Quantum Chemistry, Volume 75 presents work and reviews of current progress in computational quantum mechanics as presented by some of the world's leading experts. This latest release includes chapters on Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems, Electron–Ion Impact Energy Transfer in Nanoplasmas of Coulomb Exploding Clusters, Molecular Properties of Sandwiched Molecules Between Electrodes and Nanoparticles, Criterion for the Validity of D'Alembert's Equations of Motion, and A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters. - Presents reports on current work in molecular and atomic quantum mechanics - Contains work reported by many of the best scientists in the field - Dedicated to one of the great practitioners in the field, Mark A. Ratner

Dynamic Force Spectroscopy And Biomolecular Recognition

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Author : Anna Rita Bizzarri
language : en
Publisher: CRC Press
Release Date : 2012-01-25

Dynamic Force Spectroscopy And Biomolecular Recognition written by Anna Rita Bizzarri and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-25 with Science categories.

Molecular recognition, also known as biorecognition, is the heart of all biological interactions. Originating from protein stretching experiments, dynamic force spectroscopy (DFS) allows for the extraction of detailed information on the unbinding process of biomolecular complexes. It is becoming progressively more important in biochemical studies and is finding wider applications in areas such as biophysics and polymer science. In six chapters, Dynamic Force Spectroscopy and Biomolecular Recognition covers the most recent ideas and advances in the field of DFS applied to biorecognition: Chapter 1: Reviews the basic and novel aspects of biorecognition and discusses the emerging capabilities of single-molecule techniques to disclose kinetic properties and molecular mechanisms usually hidden in bulk measurements Chapter 2: Describes the basic principle of atomic force microsocopy (AFM) and DFS, with particular attention to instrumental and theoretical aspects more strictly related to the study of biomolecules Chapter 3: Overviews the theoretical background in which experimental data taken in nonequilibrum measurements of biomolecular unbinding forces are extrapolated to equilibrium conditions Chapter 4: Reviews the most common and efficient strategies adopted in DFS experiments to immobilize the interacting biomolecules to the AFM tip and to the substrate Chapter 5: Presents and discusses the most representative aspects related to the analysis of DFS data and the challenges of integrating well-defined criteria to calibrate data in automatic routinary procedures Chapter 6: Overviews the most relevant DFS applications to study biorecognition processes, including the biotin/avidin pair, and selected results on various biological complexes, including antigen/antibody, proteins/DNA, and complexes involved in adhesion processes Chapter 7: Summarizes the main results obtained by DFS applied to study biorecognition processes with forthcoming theoretical and experimental advances Although DFS is a widespread, worldwide technique, no books focused on this subject have been available until now. Dynamic Force Spectroscopy and Biomolecular Recognition provides the state of the art of experimental data analysis and theoretical procedures, making it a useful tool for researchers applying DFS to study biorecognition processes.