An efficient combination of molecular biology and high performance computing makes possible a remarkably fast development of this new scientific area. Currently modem supercomputers and new algorithms are used to predict structures and properties of species consist of hundred of thousand of atoms or to obtain accurate information on molecules with more than 100 atoms. Computational chemistry has been successfully applied to reveal many aspects of biological systems.
Practical applications are obvious from the following example.
The basic interest is in describing properties of the DNA components. Their hydrogen bonding and stacking interactions govern the structural stability and variability of the nucleic acid. DNA bases and their interactions are evaluated at the ab initio levels with inclusion of electron correlation. Fundamental properties of biological systems can be predicted based on the results of multiple analysis. Such an approach allows for the build-up of a library of different compounds and allows for the use of it for evaluating of new species.