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.