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Free energy calculations : theory and applications in chemistry and biology

Author: Ch Chipot; A Pohorille
Publisher: Berlin ; New York : Springer, ©2007.
Series: Springer series in chemical physics, v. 86.
Edition/Format:   Print book : EnglishView all editions and formats
Summary:

This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight into the theoretical and computational  Read more...

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Material Type: Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: Ch Chipot; A Pohorille
ISBN: 9783540384472 3540384472
OCLC Number: 79447449
Description: xviii, 517 pages : illustrations (some color) ; 24 cm.
Contents: Introduction / Christophe Chipot, M. Scott Shell and Andrew Pohorille --
Calculating free energy differences using perturbation theory / Christophe Chipot and Andrew Pohorille --
Methods based on probability distributions and histograms / M. Scott Shell, Athanassios Panagiotopoulos, and Andrew Pohorille --
Thermodynamic integration using constrained and unconstrained dynamics / Eric Darve --
Nonequilibrium methods for equilibrium free energy calculations / Gerhard Hummer --
Understanding and improving free energy calculations in molecular simulations : error analysis and reduction methods / Nandou Lu and Thomas B. Woolf --
Transition path sampling and the calculation of free energies / Christoph Dellago --
Specialized methods for improving ergodic sampling using molecular dynamics and Monte Carlo simulations / Ioan Andricioaei --
Potential distribution methods and free energy models of molecular solutions / Lawrence R. Pratt and Dilip Asthagiri --
Methods for examining phase equilibria / M. Scott Shell and Athanassios Z. Panagiotopoulos --
Quantum contributions to free energy changes in fluids / Thomas L. Beck --
Free energy calculations : approximate methods for biological macromolecules / Thomas Simonson --
Applications of free energy calculations to chemistry and biology / Christophe Chipot [and others] --
Summary and outlook / Andrew Pohorille and Christophe Chipot.
Series Title: Springer series in chemical physics, v. 86.
Responsibility: Ch. Chipot, A. Pohorille (eds.).
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From the reviews:"This is a welcome book for computational chemists. ... the book assumes an advanced knowledge of graduate and research-level statistical mechanics. ... The book can be highly Read more...

 
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