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Advances in quantum chemistry. Vol. 59, Combining quantum mechanics and molecular mechanics /
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. * Publishes art...
| Clasificación: | Libro Electrónico |
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| Otros Autores: | , , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
London ; Burlington, MA :
Academic,
2010.
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| Edición: | 1st ed. |
| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Cover; Editorial Board; Titlte page; Copyright page; Contents; Preface; Contributors; CHAPTER 1; Implementing Quantum Mechanics into Molecular Mechanics-Combined QM/MM Modeling Methods; Introduction; Partition of a System into QM and MM Parts; Treatment of the QM/MM Boundary; Interactions in the QM/MM Coupling; Computational Aspects; Future Prospects; References; CHAPTER 2; Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes; Introduction; The QM/MM Framework for Spectroscopic Studies; Applications; Final Remarks and Conclusions
- AcknowledgmentsReferences; CHAPTER 3; Use of the Average Solvent Potential Approach in the Study of Solvent Effects; Introduction; The Mean Field Approximation; The ASEP/MD Method; Validity of the Mean Field Approximation; Examples of Applications; Summary; References; CHAPTER 4; QM/MM Approaches to the Electronic Spectra of Hydrogen-Bonding Systems with Connection to Many-Body Decomposition Schemes; Introduction; Theoretical Methods; Applications; Final Remarks and Conclusions; References; CHAPTER 5
- Molecular Dynamics of Polypeptides and Their Inclusion Compounds with rbeta-Cyclodextrin in Aqueous Solution Using DC-SCC-DFTB/UFF ApproachIntroduction; Theoretical Approach; Polypeptides and their inclusion compounds with rbeta-cyclodextrin in aqueous solution; Final Remarks; Acknowledgments; References; CHAPTER 6; Computer Simulations of Photobiological Processes: The Effect of the Protein Environment; Introduction; Theory; Applications; Final Remarks and Conclusions; References; CHAPTER 7
- Ab Initio Quantum Mechanical Charge Field Molecular Dynamics-A Nonparametrized First-Principle Approach to Liquids and SolutionsIntroduction; Methodology; Application of the QMCF MD Methodology; Outlook; References; CHAPTER 8; Applications of Mixed-Quantum/Classical Trajectories to the Study of Nuclear Quantum Effects in Chemical Reactions and Vibrational Relaxation Processes; Introduction; Mixed-Q/C Propagations Schemes; Hydrogen Transfer in Gas Phase; Proton and Hydride Transfer in Condensed Phase; Vibrational Energy Relaxation; Concluding Remarks; Acknowledgments; References; CHAPTER 9
- Development of a Quantum Chemical Method Combined with a Theory of Solutions-Free-Energy Calculation for Chemical Reactions by Condensed Phase SimulationsIntroduction; Quantum Chemical Approach; Theory of Solutions; Combination of Quantum Chemical Method with Theory of Solutions; Conclusions and Perspectives; References; CHAPTER 10; A Guide to QM/MM Methodology and Applications; Introduction; Basic Concepts of QM/MM Methodology; QM/MM Optimization Techniques for Potential Energy Surfaces; QM/MM Approaches to the Simulation of Kinetics and Thermodynamics in the Condensed Phase