Book:Computational Medicinal Chemistry
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Computational Medicinal Chemistry[edit]
An outline[edit]
- Fundamentals
- Fundamental interaction
- Energy
- Energy level
- Bioenergetics
- Biological thermodynamics
- Intermolecular force
- Chemical bond
- Covalent bond
- Ionic bonding
- Hydrogen bond
- London dispersion force
- Van der Waals force
- Electric potential energy
- Dipole
- Gibbs free energy
- Thermodynamic free energy
- Free entropy
- Enthalpy-entropy compensation
- Molecular modelling
- Computational chemistry
- Molecular Mechanics
- Molecular mechanics
- Force field
- Energy minimization
- Newton's method
- Gradient descent
- Conjugate gradient method
- Ewald summation
- Molecular dynamics
- Langevin dynamics
- Free energy perturbation
- Thermodynamic integration
- Simulated annealing
- Comparison of software for molecular mechanics modeling
- AMBER
- GROMACS
- Monte Carlo method
- Brownian dynamics
- Quantum Mechanics
- Electron configuration
- Atomic orbital
- Linear combination of atomic orbitals
- Molecular orbital
- Potential energy surface
- Quantum mechanics
- Orbital hybridisation
- Quantum chemistry
- Ab initio quantum chemistry methods
- Born–Oppenheimer approximation
- Electronic correlation
- Basis set
- Hartree–Fock method
- Configuration interaction
- Multi-configurational self-consistent field
- Møller–Plesset perturbation theory
- Density functional theory
- Semi-empirical quantum chemistry method
- List of quantum chemistry and solid-state physics software
- QM/MM
- ONIOM
- Quantum Monte Carlo
- Computational Medicinal Chemistry
- Drug design
- X-ray crystallography
- Docking
- Searching the conformational space for docking
- Scoring functions for docking
- List of molecular graphics systems
- Macromolecular docking
- Protein design
- Molecular design software
- Experimental Methods
- Basics
