Computational materials science: from chemical reactions to drug design.

The significance of computer simulations has become more recognizable in the fields of Physics, Chemistry and Biology. Ab-Initio calculations that are based on Density Functional Theory (DFT) have provided useful simulations and the ability for scientists to calculate accurately a number of physical and chemical properties, some of which can either be compared directly to experiment or are complementary to it. DFT is a relatively new form of applied mathematics which previously was not widely used to simulate molecules, but is now considered to be the backbone of drug research. It is considerably computational inexpensive and can be used for large complex molecules. The use of computer aided drug design came about when a quantitative relationship between structure and biological activity was established and since then the capabilities of the computer have allowed scientists to store and retrieve information, visualize molecules, observe the similarities/differences between drugs and receptors, and calculate interaction strengths as well as the dynamics of the drug formed. In this work we will demonstrate the power of this methodology using some paradigmatic examples: the dissociation of the Hydrogen molecule, the isomerization reaction of Butane and the electronic and geometrical structure of Ibuprofen, commonly known as Advil.