User:Insilico/Books/Computational Medicinal Chemistry: An outline
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Computational Medicinal Chemistry[edit]
An outline[edit]
- Basics
- Chemical bond
- Energy
- Energy level
- Bioenergetics
- Potential energy surface
- Biological thermodynamics
- QM
- Atomic orbital
- Molecular orbital
- Electron configuration
- Quantum mechanics
- Quantum chemistry
- Ab initio quantum chemistry methods
- Born–Oppenheimer approximation
- Semi-empirical quantum chemistry method
- Density functional theory
- Hartree–Fock method
- List of quantum chemistry and solid-state physics software
- QM/MM
- ONIOM
- MM
- Computational chemistry
- Intermolecular force
- Molecular mechanics
- Energy minimization
- Force field (chemistry)
- Molecular dynamics
- Ewald summation
- Comparison of software for molecular mechanics modeling
- Langevin dynamics
- Brownian dynamics
- Free energy perturbation
- Thermodynamic integration
- AMBER
- GROMACS