Multi-scale Quantum Models for Biocatalysis Modern Techniques and Applications /
| Autor Corporativo: | |
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| Otros Autores: | , |
| Formato: | eBook |
| Lenguaje: | English |
| Publicado: |
Dordrecht :
Springer Netherlands : Imprint: Springer,
2009.
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| Edición: | 1st ed. 2009. |
| Colección: | Challenges and Advances in Computational Chemistry and Physics,
7 |
| Materias: | |
| Acceso en línea: | https://doi.org/10.1007/978-1-4020-9956-4 |
Tabla de Contenidos:
- Overview of Methodologies
- Mixed Quantum-Classical Calculations in Biological Systems
- The Oniom Method and its Applications to Enzymatic Reactions
- Comparison Of Reaction Barriers In Energy And Free Energy For Enzyme Catalysis
- Quantum Mechanical Methods for Biomolecular Simulations
- Fast Quantum Models with Empirical Treatments
- Towards an Accurate Semi-Empirical Molecular Orbital Treatment of Covalent and Non-Covalent Biological Interactions
- Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics
- “Multi-Scale” QM/MM Methods with Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB)
- Coarse-Grained Intermolecular Potentials Derived From The Effective Fragment Potential: Application To Water, Benzene, And Carbon Tetrachloride
- Formalisms for the Explicit Inclusion of Electronic Polarizability in Molecular Modeling and Dynamics Studies
- Biocatalysis Applications
- Modeling Protonation Equilibria In Biological Macromolecules
- Quantum Mechanical Studies of the Photophysics of DNA and RNA Bases
- Ab Initio Quantum Mechanical/Molecular Mechanical Studies of Histone Modifying Enzymes
- Interpreting The Observed Substrate Selectivity And The Product Regioselectivity In Orf2-Catalyzed Prenylation From X-Ray Structures
- Unraveling the Mechanisms of Ribozyme Catalysis with Multiscale Simulations.