UsefulLinks
Chemistry
Specialized Chemistry
Computational Chemistry
1. Introduction to Computational Chemistry
2. Mathematical and Physical Foundations
3. Potential Energy Surfaces
4. Molecular Mechanics Methods
5. Quantum Mechanical Methods
6. Molecular Dynamics Simulations
7. Monte Carlo Methods
8. Energy Minimization and Optimization
9. Hybrid and Multiscale Methods
10. Property Calculations
11. Solvation and Environmental Effects
12. Free Energy Methods
13. Excited States and Photochemistry
14. Solid State and Materials
15. Computational Tools and Software
16. High-Performance Computing
17. Best Practices and Validation
9.
Hybrid and Multiscale Methods
9.1.
QM/MM Methodology
9.1.1.
System Partitioning
9.1.2.
QM Region Selection
9.1.3.
MM Region Treatment
9.1.4.
Boundary Treatment
9.2.
Coupling Schemes
9.2.1.
Mechanical Embedding
9.2.2.
Electrostatic Embedding
9.2.3.
Polarizable Embedding
9.3.
Link Atom Methods
9.3.1.
Hydrogen Capping
9.3.2.
Pseudopotential Approaches
9.3.3.
Frozen Orbital Methods
9.4.
QM/MM Applications
9.4.1.
Enzyme Catalysis
9.4.2.
Protein-Ligand Interactions
9.4.3.
Photochemical Processes
9.4.4.
Surface Reactions
9.5.
Other Multiscale Approaches
9.5.1.
Coarse-Graining Methods
9.5.2.
Adaptive Resolution Schemes
9.5.3.
Hierarchical Modeling
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8. Energy Minimization and Optimization
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10. Property Calculations