What Is Computational Chemistry?

Computational chemistry is a branch of theoretical chemistry. The main purpose is to use effective mathematical approximations and computer programs to calculate the properties of molecules, such as total energy, dipole moment, quadrupole moment, vibration frequency, and reactivity. Explain some specific chemistry issues. The term computational chemistry is sometimes used to refer to the interdisciplinary subject of computer science and chemistry. ^[1]

In many cases, the treatment of macromolecular systems can completely avoid the use of quantum chemistry calculations. Molecular mechanics simulations use classical mechanical models (such as harmonic oscillators) to describe the energy of a compound. All constants of the molecular mechanics model are obtained from experimental data or first-principles calculations. The optimization results of parameters and equations are called molecular force fields.

Parametric compound libraries are critical to the success of molecular mechanics calculations. Force fields optimized for a certain type of molecule can only guarantee credible results when applied to similar molecules.