Structural Biology and Research

Molecular Modelling

Molecular modelling  constitutes all the hypothetical methods and computational procedures used to mimic the behaviour of macromolecules. These techniques are used in diverse fields of drug design, computational chemistry, materials science and computational biology for studying macromolecular systems ranging from small to large biological systems. In order to simulate the interactions between the atoms, for further understanding of the properties, molecular simulation uses powerful techniques. Such simulations involve methods that range from very detailed quantum mechanical calculations on atoms to coarse-grained classical dynamics of large groups of molecules on a timescale of milliseconds or longer.