Free energy calculations : theory and applications in chemistry and biology
著者
書誌事項
Free energy calculations : theory and applications in chemistry and biology
（Springer series in chemical physics, 86）
Springer, c2007
- : pbk
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注記
Includes bibliographical references and index
"Second printing of the hardcover edition with ISBN 9783540384472"--T.p. verso of paperback edition
内容説明・目次
内容説明
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.
目次
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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