Molecular modelling is the science (or art) of representing molecular structures numerically and simulating their behavior with the equations of quantum and classical physics. Molecular modelling programs allow scientists to generate and present molecular data including geometries (bond lengths, bond angles, and torsion angles), energies (heat of formation, activation energy, etc.), electronic properties (moments, charges, ionization potential, electron affinity), spectroscopic properties (vibrational modes, chemical shifts) and bulk properties (volumes, surface areas, diffusion, viscosity, etc.). Molecular modelling has become a valuable and essential tool to medicinal chemists in the drug design process. Molecular modelling describes the generation, manipulation or representation of three-dimensional structures of molecules and associated physico-chemical properties. It involves a range of computerized techniques based on theoretical chemistry methods and experimental data to predict molecular and biological properties. Through this review article we have tried to cover the main aspects related to molecular modelling like history, type of models, applications, functions, various software’s used in molecular modelling etc which helps the researchers and scientists to collect the detailed information of this candidate.
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