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Solvation Effects on Molecules and Biomolecules Computational Methods and Applications /
Solvation Effects on Molecules and Biomolecules provides a comprehensive overview of state-of-the-art molecular modeling methodologies which are most relevant to handling solvation properties of molecules and biomolecules. The quantum mechanics and molecular simulations herein are presented by inter...
| Clasificación: | Libro Electrónico |
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| Autor Corporativo: | |
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Dordrecht :
Springer Netherlands : Imprint: Springer,
2008.
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| Edición: | 1st ed. 2008. |
| Colección: | Challenges and Advances in Computational Chemistry and Physics,
6 |
| Temas: | |
| Acceso en línea: | Texto Completo |
Tabla de Contenidos:
- Solvation Models for Molecular Properties: Continuum Versus Discrete Approaches
- The multipole moment expansion solvent continuum model: a brief review
- The Discrete Reaction Field approach for calculating solvent effects
- Thermochemical Analysis of the Hydration of Neutral Solutes
- Electronic Properties of Hydrogen Bond Networks: Implications for Solvent Effects in Polar Liquids
- Solvent Effects on Radiative and Non-Radiative Excited State Decays
- The Sequential qm/mm Method and its Applications to Solvent Effects in Electronic and Structural Properties of Solutes
- Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems
- An explicit quantum chemical solvent model for strongly coupled solute-solvent systems in ground or excited state
- Molecular Dynamics Simulation Methods including Quantum Effects
- Solvation In Polymers
- Hydrogen Bonds And Solvent Effects In Soil Processes: A Theoretical View
- Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods
- Combined QM/MM methods for the simulation of condensed phase processes using an approximate DFT approach
- Solvation of Hydrogen Bonded Systems: CH···O, OH···O, and Cooperativity
- Solvation in Supercritical Fluids
- A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics
- Quantifying Solvation Effects on Peptide Conformations: A QM/MM Replica Exchange Study.