Molecular modelling is based on the development of theoretical and computational methodologies, to model and study the behaviour of molecules, from small chemical systems to large biological molecules and material assemblies. ... The basic computational technique to perform molecular modelling is simulation.

Molecular modeling is the science of representing molecular structures numerically and simulating their behavior with the equations of quantum and classical physics. Using computer programs, polymer scientists could directly generate and obtain molecular data including geometries, energies, electronic properties, spectroscopic properties, and bulk properties.