Importance of Molecular Simulation for Studying Structural Properties

The importance of molecular simulation is due to its application in different subjects as such as drug design, computational biology and materials science for studying molecular systems ranging from small chemical systems to large biological molecules and material assemblies. Some properties of molecular simulation are, quantitative structure-activity relationships (QSARs) which establish a quantitative relationship between chemical structures and their properties (structural and physicochemical), and this contributes to assisting and guiding the design and the selection of potent and safe drug candidates. The molecular electrostatic potential (MESP) is the potential energy of a proton at a particular location near a molecule, which correlates with dipole moment, electronegativity, and partial charges. MESP are valuable in computer-aided-drug-design because they help in optimization of electrostatic interactions between the protein and the ligand. These surfaces can be used to compare different inhibitors with substrates or transitions states of the reaction. FTIR technique is applied to obtain different functional groups present in the molecule or reaction. Besides, we can realize several studies as for example, kinetics, absorption and others.