| Titre : |
Modeling solvent environments : applications to simulations of biomolecules |
| Type de document : |
texte imprimé |
| Auteurs : |
Feig, Michael, Éditeur scientifique |
| Editeur : |
New York : John Wiley & Sons |
| Année de publication : |
2010 |
| Importance : |
316 p. |
| Présentation : |
ill. |
| Format : |
25 cm |
| ISBN/ISSN/EAN : |
978-3-527-32421-7 |
| Note générale : |
Notes bibliogr. - Index |
| Langues : |
Anglais (eng) |
| Mots-clés : |
Solvants -- Modèles mathématiques
Biomolécules -- Modèles mathématiques
Solvents
Models, Theoretical
Solvents -- Mathematical models
Biomolecules -- Mathematical models |
| Index. décimale : |
66.061 Dissolution. Extraction. Solvants |
| Résumé : |
A comprehensive view of the current methods for modeling solvent environments with contributions from the leading researchers in the field. Throughout, the emphasis is placed on the application of such models in simulation studies of biological processes, although the coverage is sufficiently broad to extend to other systems as well. As such, this monograph treats a full range of topics, from statistical mechanics-based approaches to popular mean field formalisms, coarse-grained solvent models, more established explicit, fully atomic solvent models, and recent advances in applying ab initio methods for modeling solvent properties. |
| Note de contenu : |
In summary :
1. Theoretical and experimental views of biomolecular solvation
2. Solvent structure and thermodynamics
3. Developing force fields from the microscopic structure of solutions: the kirkwood-buff approach
4. Effect of osmolytes on biomolecular solvation
5. Statistical mechanics modeling of solvent in life sciences
6. Solvent modeling through local dielectric permittivity
7. Mean field models
8. Poisson theory and generalized born approximation
9. Implicit solvent force field optimization
10. Implicit non-polar solvation free energies
11. Calculation of solubilities with implicit solvent
... |
Modeling solvent environments : applications to simulations of biomolecules [texte imprimé] / Feig, Michael, Éditeur scientifique . - New York : John Wiley & Sons, 2010 . - 316 p. : ill. ; 25 cm. ISBN : 978-3-527-32421-7 Notes bibliogr. - Index Langues : Anglais ( eng)
| Mots-clés : |
Solvants -- Modèles mathématiques
Biomolécules -- Modèles mathématiques
Solvents
Models, Theoretical
Solvents -- Mathematical models
Biomolecules -- Mathematical models |
| Index. décimale : |
66.061 Dissolution. Extraction. Solvants |
| Résumé : |
A comprehensive view of the current methods for modeling solvent environments with contributions from the leading researchers in the field. Throughout, the emphasis is placed on the application of such models in simulation studies of biological processes, although the coverage is sufficiently broad to extend to other systems as well. As such, this monograph treats a full range of topics, from statistical mechanics-based approaches to popular mean field formalisms, coarse-grained solvent models, more established explicit, fully atomic solvent models, and recent advances in applying ab initio methods for modeling solvent properties. |
| Note de contenu : |
In summary :
1. Theoretical and experimental views of biomolecular solvation
2. Solvent structure and thermodynamics
3. Developing force fields from the microscopic structure of solutions: the kirkwood-buff approach
4. Effect of osmolytes on biomolecular solvation
5. Statistical mechanics modeling of solvent in life sciences
6. Solvent modeling through local dielectric permittivity
7. Mean field models
8. Poisson theory and generalized born approximation
9. Implicit solvent force field optimization
10. Implicit non-polar solvation free energies
11. Calculation of solubilities with implicit solvent
... |
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