Pub. Date:
Springer Berlin Heidelberg
Free Energy Calculations: Theory and Applications in Chemistry and Biology / Edition 1

Free Energy Calculations: Theory and Applications in Chemistry and Biology / Edition 1

by Christophe Chipot, Andrew Pohorille


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Product Details

ISBN-13: 9783540384472
Publisher: Springer Berlin Heidelberg
Publication date: 02/21/2007
Series: Springer Series in Chemical Physics , #86
Edition description: 2007
Pages: 518
Sales rank: 1,044,946
Product dimensions: 6.10(w) x 9.25(h) x 0.04(d)

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.

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