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Free Energy Calculations Christophe Chipot

Free Energy Calculations By Christophe Chipot

Free Energy Calculations by Christophe Chipot


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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 foundations of the subject and presents relevant applications from molecular-level modeling and simulations of chemical and biological systems.

Free Energy Calculations Summary

Free Energy Calculations: Theory and Applications in Chemistry and Biology by Christophe Chipot

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 foundations of the subject and presents relevant applications from molecular-level modeling and simulations of chemical and biological systems. The book is aimed at a broad readership of graduate students and researchers.

Free Energy Calculations Reviews

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 recommended to serious practitioners who carry out or plan to carry out, proper liquid-phase simulations of free energy changes or equilibrium constants by the molecular dynamics method. (Donald G. Truhlar, Theoretical Chemistry Accounts, Vol. 121, 2008)

Table of Contents

Calculating Free Energy Differences Using Perturbation Theory.- Methods Based on Probability Distributions and Histograms.- Thermodynamic Integration Using Constrained and Unconstrained Dynamics.- Nonequilibrium Methods for Equilibrium Free Energy Calculations.- Understanding and Improving Free Energy Calculations in Molecular Simulations: Error Analysis and Reduction Methods.- Transition Path Sampling and the Calculation of Free Energies.- Specialized Methods for Improving Ergodic Sampling Using Molecular Dynamics and Monte Carlo Simulations.- Potential Distribution Methods and Free Energy Models of Molecular Solutions.- Methods for Examining Phase Equilibria.- Quantum Contributions to Free Energy Changes in Fluids.- Free Energy Calculations: Approximate Methods for Biological Macromolecules.- Applications of Free Energy Calculations to Chemistry and Biology.- Summary and Outlook.

Additional information

NLS9783540736172
9783540736172
3540736174
Free Energy Calculations: Theory and Applications in Chemistry and Biology by Christophe Chipot
New
Paperback
Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
2007-08-09
518
N/A
Book picture is for illustrative purposes only, actual binding, cover or edition may vary.
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Customer Reviews - Free Energy Calculations