Computational Complexity
Quantum mechanics
O(n^4) where n = number of orbitals
Eg. In Gaussian 82, 38 Cray hours for dimethyl phosphate, which contains less than 50 atoms
Molecular mechanics
O(M*N) where M is the number of atoms in protein, N is
the number of atoms in a drug molecule
Grid tabulation O(n)
Molecular Dynamics
Molecular mechanics solution as a function of time
