Molecular modelling encompasses all theoretical methods and computational techniques used to mimic and study the structure and behaviour of molecules, ranging from small chemical systems to large biological molecules and material assemblies. Molecular modeling has become a valuable and essential tool to medicinal chemists in the drug design process. Molecular modeling 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.
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