Novel organic materials are at the focus of current experimental and theoretical activities in order to improve the efficiency of their charge transport characteristics. Theory can provide guidelines to realize high mobility materials either through a molecular picture or through simulations of condensed phases. While the molecular point of view can provide some qualitative tendencies, significant improvements however have still to be accomplished to achieve predictive power of transport simulations in real devices. We present here recent work on transport simulations in organic materials by combining high level electronic structure calculations with molecular dynamics simulations to parametrize effective models for charge transport. Especially the influence of static and dynamical disorder in the electronic structure of the organic systems on the charge mobilities will be addressed.