Free energy calculations : theory and applications in chemistry and biology
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, par...
Đã lưu trong:
| Tác giả khác: | , |
|---|---|
| Định dạng: | Livre numérique |
| Ngôn ngữ: | Anglais |
| Được phát hành: |
Berlin, Heidelberg :
Springer Berlin Heidelberg : Springer e-books
[20..].
Cham : Springer Nature |
| Loạt: | Springer Series in CHEMICAL PHYSICS
86 |
| Truy cập trực tuyến: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| Chú thích: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Free energy calculations, theory and applications in chemistry and biology, Ch. Chipot, A. Pohorille (eds.), Berlin, Springer, 2007, 1 vol. (XVIII-517 p.), Springer series in chemical physics, 978-3-540-38447-2 |
Mục lục:
- 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