Cheminformatics and Computational Chemical Biology

Computational Chemistry

Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. Its necessity arises from the fact that — apart from relatively recent results concerning the hydrogen molecular ion  the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hither to unobserved chemical phenomena. It is widely used in the design of new drugs and materials. The methods employed cover both static and dynamic situations. In all cases the computer time and other resources increase rapidly with the size of the system being studied. That system can be a single molecule, a group of molecules, or a solid. Computational chemistry methods range from highly accurate to very approximate; highly accurate methods are typically feasible only for small systems.