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Using state of the art ab-initio simulation we investigated the hole localization and transfer in both a laboratory realizable polydGpCp wet Z-DNA molecule and in a fully solvated B-DNA ... Recently there has been great interest in the conducting properties of DNA because of their potential applications to nanotechnology and their role in protecting the molecule from oxidative damage. ...  Both mechanisms have been observed in wet DNA experiments, where the charge is injected site-selectively by introducing some modification into the DNA and a charge sink is created by the introduction ...doi:10.1016/j.cpc.2007.02.109 fatcat:52xko62t45horkbwuz7eqkl2aq