Calculation Methods in Computational Chemistry

Molecular Mechanics (MM) is a computational chemistry method that uses the principles of classical mechanics to model molecules, where atoms are viewed as spheres of mass with partial charges and chemical bonds are considered as springs (Rusydi, F, 2024). The total energy of a molecule is calculated as the sum of bond stretching energy, angle bending energy, torsion energy due to bond rotation, and the energy of non-bonded interactions such as van der Waals and electrostatic forces. Because it does not explicitly consider electrons, this method is very efficient and can be used to study large systems such as proteins and solid materials, but cannot be used to describe processes involving the formation or breaking of chemical bonds.