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 application fields of molecular modelling regard computational chemistry, drug design, computational biology and materials science. The basic computational technique to perform molecular modelling is simulation. Molecular simulation techniques requires specific additional computational and software requirements (Ebejer et al., 2013). Molecular modeling focuses on insilco drug protein interactions, arrangement of amino acids sequences. Identifications of epitope, gene expressions, and also biomarker discovery could also be discovered through molecular modeling.