Christophe Chipot,
Andrew Pohorille
Springer Berlin Heidelberg
1e druk, 2007
9783540736172
Free Energy Calculations
Theory and Applications in Chemistry and Biology
Specificaties
Paperback, 518 blz.
|
Engels
Springer Berlin Heidelberg |
1e druk, 2007
ISBN13: 9783540736172
Rubricering
Onderdeel van serie
Springer Series in Chemical Physics
Levertijd ongeveer 9 werkdagen
Gratis verzonden
Samenvatting
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.
Specificaties
ISBN13:9783540736172
Taal:Engels
Bindwijze:paperback
Aantal pagina's:518
Uitgever:Springer Berlin Heidelberg
Druk:1
Inhoudsopgave
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.