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