Free Energy Calculations

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  • Free Energy Calculations Book Detail

  • Author : Christophe Chipot
  • Release Date : 2007-01-08
  • Publisher : Springer Science & Business Media
  • Genre : Language Arts & Disciplines
  • Pages : 528
  • ISBN 13 : 3540384472
  • File Size : 51,51 MB

Free Energy Calculations by Christophe Chipot PDF Summary

Book Description: Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.

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Free Energy Calculations

Free Energy Calculations

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Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of probl

Free Energy Computations

Free Energy Computations

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This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of

Free Energy Calculations

Free Energy Calculations

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This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight int