The most promising anticancer drugs nowadays target DNA. Therefore, a profoundunderstanding of drug-DNA interactions is important in drug design. In this regard, we have studied two anticancer drugs, namely cisplatin and duocarmycin. We used mixed quantum/classical molecular dynamics simulations in a DFT/plane waves scheme in order to study the structural changes of DNA upon cisplatin binding and the chemical reactivity in water. To validate the results, comparison between different exchange and correlation functionals is made.