Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules . The methods are used in the fields of computational chemistry , drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system. The common feature of molecular modelling methods is the atomistic level description of the molecular systems. This may include treating atoms as the smallest individual unit (a molecular mechanics approach), or explicitly modelling electrons of each atom (a quantum chemistry approach).
Application:-
Molecular modelling methods are now used routinely to investigate the structure, dynamics, surface properties, and thermodynamics of inorganic, biological, and polymeric systems. The types of biological activity that have been investigated using molecular modelling include protein folding , enzyme
catalysis , protein stability, conformational changes associated with biomolecular function, and molecular recognition of proteins, DNA, and membrane
