The Art of Molecular Dynamics Simulation

by D. C. Rapaport

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

The Art of Molecular Dynamics Simulation

Author: D. C. Rapaport

Publisher: Cambridge University Press

ISBN: 9780521825689

Page: 549

View: 323

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

The Art of Molecular Dynamics Simulation

by D. C. Rapaport

This book describes the extremely powerful technique of molecular dynamics simulation, which involves solving the classical many-body problem in contexts relevant to the study of matter at the atomic level.

The Art of Molecular Dynamics Simulation

Author: D. C. Rapaport

Publisher: Cambridge University Press

ISBN: 9780521599429

Page: 414

View: 111

This book describes the extremely powerful technique of molecular dynamics simulation, which involves solving the classical many-body problem in contexts relevant to the study of matter at the atomic level. The method allows the prediction of the static and dynamic properties of substances directly from the underlying interactions between the molecules. Because there is no alternative approach capable of handling such a broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This volume will be of value to advanced students and researchers in physics, chemistry, polymer science and materials science in universities and industrial laboratories.

Computational Molecular Dynamics Challenges Methods Ideas

by Peter Deuflhard

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 ...

Computational Molecular Dynamics Challenges Methods Ideas

Author: Peter Deuflhard

Publisher: Springer Science & Business Media

ISBN: 3642583601

Page: 494

View: 103

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.

Molecular Dynamics Simulation of Nanostructured Materials

by Snehanshu Pal

The purpose of this book is to detect and correlate critically current achievements and properly assess the state of the art in the mechanical behavior study of NS material in the perspective of the atomic scale simulation of the ...

Molecular Dynamics Simulation of Nanostructured Materials

Author: Snehanshu Pal

Publisher: CRC Press

ISBN: 0429672454

Page: 314

View: 465

Molecular dynamics simulation is a significant technique to gain insight into the mechanical behavior of nanostructured (NS) materials and associated underlying deformation mechanisms at the atomic scale. The purpose of this book is to detect and correlate critically current achievements and properly assess the state of the art in the mechanical behavior study of NS material in the perspective of the atomic scale simulation of the deformation process. More precisely, the book aims to provide representative examples of mechanical behavior studies carried out using molecular dynamics simulations, which provide contributory research findings toward progress in the field of NS material technology.

Molecular Modeling in Drug Design

by Rebecca Wade

The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges.

Molecular Modeling in Drug Design

Author: Rebecca Wade

Publisher: MDPI

ISBN: 3038976148

Page: 220

View: 579

Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug–receptor interactions, the modeling of drug–receptor solvation, hydrogen bonding and polarization, and drug design against protein–protein interfaces and membrane protein receptors.

Proceedings

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Frenkel , D . & Smit , B . 1996 Understanding molecular simulation . San Diego :
Academic Press . Haile , J . M . 1992 Molecular dynamics simulation . New York
... Rapaport , D . C . 1997 The art of molecular dynamics simulation . London ...

Proceedings

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Science in China

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Rapaport , D. C. , The Art of Molecular Dynamics Simulation , Cambridge :
Cambridge University Press , 1995 . 20. Mishic , J. R. , Nash , R. J. , Fisch , M. R. ,
Liquid crystal phase transition in large grown micelles , Langmuir , 1993 , 9 ( 4 ) ...

Science in China

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Mechanics

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Part of the art of MD is to pick an appropriate potential and validate the simulation
results with experiments or other analytical / computational results . A commonly
used potential between two molecules is the generalized Lennard - Jones 6 12 ...

Mechanics

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Computational Science ICCS

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Hoover , W . G . : Time Reversibility , Computer Simulation and Chaos . World
Scientific ... Molecular - Dynamics Simulation of Statistical Mechanical Systems .
Proc . Int . School ... Rapaport , D . C . : The Art of Molecular Dynamics
Simulations .

Computational Science ICCS

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Bulletin of the Korean Chemical Society

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MD orbit diagram of CO2 molecule . 1 . Haile , J . M . Molecular Dynamics
Simulation ; John Wiley & Sons , Inc . : New York , 1992 . 2 . Rapaport , D . C .
The Art of Molecular Dynamics Simulation , Cambridge Univ . Press : 1995 . 3 .
Heermann ...

Bulletin of the Korean Chemical Society

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35th Aerospace Sciences Meeting Exhibit

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( 22 ) Little , J . K . Simulation of Droplet Evaporation in Supercritical
Environments Using Parallel Molecular Dynamics . ... [ 23 ] Plimpton , S . Fast
parallel algorithms for shortrange molecular dynamics . ... Art of Molecular
Dynamics Simulation .

35th Aerospace Sciences Meeting Exhibit

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Ion Tracks in Solids

by Eduardo Marcial Bringa

( 292 ) D . C . Rapaport , The art of molecular dynamics simulation , Cambridge
Univ . Press , 1995 . http : / / www . cup . cam . ac . uk / onlinepubs / Art Molecular
/ ArtMoleculartop . html [ 293 ] W . T . Ashurst and W . G . Hoover , Phys . Rev .

Ion Tracks in Solids

Author: Eduardo Marcial Bringa

Publisher:

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Page: 324

View: 648

JSME International Journal

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( 7 ) Maekawa , K. and Itoh , A. , Friction and Tool Wear in Nano - Scale
Machining a Molecular Dynamics Approach , Wear , Vol . 188 ( 1995 ) , p . ... ( 12
) Rapaport , D.C. , The Art of Molecular Dynamics Simulation , Cambridge
University Press .

JSME International Journal

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Annual Review of Materials Research

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Cellular automata in materials science with particular reference to
recrystallization simulation. See Ref. 204a, pp. 53-76 Rappaport DC. 1995. The
Art of Molecular Dynamics Simulations. Cambridge, UK: Cambridge Univ. Press
Ramtani S, Zidi ...

Annual Review of Materials Research

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Computational Methods to Simulate Large Classical Particle Systems with Applications to Fluids and Microporous Materials

by Tibor Ferenc Nagy

Bibliography [ 1 ] B.J. Alder , T.E. Wainwright , Studies in Molecular Dynamics . I.
General Method . J. Chem . ... ( 5 ] D.C. Rapaport , The Art of Molecular Dynamics
Simulation , ( Cambdidge University Press , 1995 ) . ( 6 ] D. Frenkel , B. Smit ...

Computational Methods to Simulate Large Classical Particle Systems with Applications to Fluids and Microporous Materials

Author: Tibor Ferenc Nagy

Publisher:

ISBN:

Page: 316

View: 419

Fluctuations and Dynamics in the Liquid State

by Lutz Gerrit Maibaum

( 74 ) B. J. Alder and T. E. Wainwright . Studies in Molecular Dynamics . I. General
method . J. Chem . Phys . , 31 : 459 , 1959 . ( 75 ) D. C. Rapaport . The Art of
Molecular Dynamics Simulation . Cambridge University Press , New York , 1997 .

Fluctuations and Dynamics in the Liquid State

Author: Lutz Gerrit Maibaum

Publisher:

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Page: 236

View: 171