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Chipot, Christophe

Free Energy Calculations

Chipot, Christophe - Free Energy Calculations, ebook

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Ebook, PDF with Adobe DRM
ISBN: 9783540384489
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Table of contents

1. Introduction
Christophe Chipot, M. Scott Shell, Andrew Pohorille

2. Calculating Free Energy Differences Using Perturbation Theory
Christophe Chipot, Andrew Pohorille

3. Methods Based on Probability Distributions and Histograms
M. Scott Shell, Athanassios Panagiotopoulos, Andrew Pohorille

4. Thermodynamic Integration Using Constrained and Unconstrained Dynamics
Eric Darve

5. Nonequilibrium Methods for Equilibrium Free Energy Calculations
Gerhard Hummer

6. Understanding and Improving Free Energy Calculations in Molecular Simulations: Error Analysis and Reduction Methods
Nandou Lu, Thomas B. Woolf

7. Transition Path Sampling and the Calculation of Free Energies
Christoph Dellago

8. Specialized Methods for Improving Ergodic Sampling Using Molecular Dynamics and Monte Carlo Simulations
Ioan Andricioaei

9. Potential Distribution Methods and Free Energy Models of Molecular Solutions
Lawrence R. Pratt, Dilip Asthagiri

10. Methods for Examining Phase Equilibria
M. Scott Shell, Athanassios Panagiotopoulos

11. Quantum Contributions to Free Energy Changes in Fluids
Thomas L. Beck

12. Free Energy Calculations: Approximate Methods for Biological Macromolecules
Thomas Simonson

13. Applications of Free Energy Calculations to Chemistry and Biology
Christophe Chipot, Alan E. Mark, Vijay S. Pande, Thomas Simonson

14. Summary and Outlook
Andrew Pohorille, Christophe Chipot

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Keywords: SCIENCE / Chemistry / General SCI013000

Author(s)
 
Publisher
Springer
Publication year
2007
Language
en
Edition
1
Category
Natural Sciences
Format
Ebook
eISBN (PDF)
9783540384489

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