Abstract

Molecular modeling includes all theoretical methods and computational techniques used to model or mimic the behavior of molecules. The techniques are used in the fields of computational chemistry, drug design, computational biology and materials science for studying molecular systems ranging from small chemical systems to large biological molecules and material assemblies. One can perform simplest calculation manually. But the computers are required to perform molecular modeling of any complex or reasonably sized system. Atomic level description of molecular system is the common feature of molecular modeling techniques. This may include treating atoms as the smallest individual unit (the Molecular mechanics approach), or explicitly modeling electrons of each atom (Parsons et al., 2005).