The current study investigates the equilibrium and single point energy calculations of ruthenium and ruthenium-nitrosyl complexes in an effort to identify new chemotherapeutic agents. According to the American Cancer Society, nearly 50% of the 1.5 million cases of cancer diagnosed in 2005 will result in death. The development of new chemotherapeutic agents is essential for improving the selectivity of the drugs and lowering the harmful side effects. Current studies are investigating ruthenium based drugs for the enhanced selectivity and lowered toxicity compared to the cis-platin drugs currently on the market. Ruthenium-nitrosyls offer an additional advantage of containing a photo-labile nitric oxide unit for use in photodynamic therapy. In an effort to understand the applicability of computer modeling, the results of the MMFF and PM3 equilibrium and single point energy calculations will be compared against characterized ruthenium and ruthenium-nitrosyl complexes for bond lengths, bond angles and relative stabilities. Ruthenium complexes will also be modeled for both the +2 and +3 oxidation states to compare with results of electrochemical studies. Representative cationic, neutral and anionic complexes will also be modeled for aqueous solution formation to mimic the transportation of the complexes in the blood to the target cancer cells. Additionally, the ruthenium complexes will be modeled for coordination to both N-7 and N-3 of guanine bases to probe DNA binding.