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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...
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| Autres auteurs : | , |
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| Format : | Livre |
| Langue : | anglais |
| Titre complet : | Free energy calculations : theory and applications in chemistry and biology / edited by Christophe Chipot, Andrew Pohorille. |
| Publié : |
Berlin, Heidelberg :
Springer Berlin Heidelberg
, [20..] Cham : Springer e-books Springer Nature |
| Collection : | Springer series in chemical physics ; 86 |
| Titre de l'ensemble : | Springer Series in CHEMICAL PHYSICS vol. 86 |
| Accès en ligne : |
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| Condition d'utilisation et de reproduction : | Conditions particulières de réutilisation pour les bénéficiaires des licences nationales : https://www.licencesnationales.fr/springer-nature-ebooks-contrat-licence-ln-2017 |
| Contenu : | 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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| Documents associés : | Autre format:
Free energy calculations |