Molecular dynamics applications and techniques
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Molecular dynamics applications and techniques a comparison study of silica potentials and techniques for accelerating computation by David Wolff

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Published .
Written in English

Subjects:

  • Computational grids (Computer systems),
  • Molecular dynamics.,
  • Silica.

Book details:

Edition Notes

Statementby David Wolff.
The Physical Object
Pagination105 leaves, bound :
Number of Pages105
ID Numbers
Open LibraryOL15537514M

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There exist several techniques for measuring the chemical potential of a given species in a single Monte Carlo (MC) or Molecular Dynamics (MD) simulation. A particularly simple and elegant method for measuring the chemical potential μ of a species in a pure fluid or in a mixture is the particle insertion method. Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations . This book presents computer simulations using molecular dynamics techniques in statistical physics, with a focus on macromolecular systems. The numerical methods are introduced in the form of computer algorithms and can be implemented in computers using any desired computer programming language, such as Fort C/C++, and : Springer International Publishing. The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, .

This book clearly explains the principles of in silico tools of molecular docking and molecular dynamics. It provides examples of algorithms and procedures proposed by different software programs for visualizing and identifying potential interactions in complexes of biochemical interest. The book is structured in six chapters, each of which discusses different molecular simulation Author: Amalia Stefaniu. The book describes computer simulation techniques used in modeling matter at the atomistic level. An extensive series of detailed case studies are used to introduce the reader to methods suitable for dealing with a variety of problems, all connected with the way the molecular interactions and motions determine the properties of matter as observed in the real by: Get this from a library! Molecular dynamics: applications in molecular biology. [Julia M Goodfellow;] -- The aim of this book is to review the uses of molecular dynamics and related modelling techniques as applied to biological macro-molecules. As well as covering proteins, nucleotides and. Get this from a library! Molecular gas dynamics: theory, techniques, and applications. [Yoshio Sone] -- "This self-contained book is an up-to-date treatment of the basic theory of molecular gas dynamics and its various applications. Recent progress in the field has greatly enhanced the original theory.

About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure. The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book. This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science. Introduction to Molecular Dynamics Simulation Figure In perio dic boundary c ondition central simulation cell is replicated in all direction to form an infinite lattice.