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Advances in theory and methods are making it practical to consider fully ®rst principles (de novo) predictions of structures, properties and processes for organic materials. However, despite the progress there remains an enormous challenge in bridging the vast range of distances and time scales between de novo atomistic simulations and the quantitative continuum models for the macroscopic systems essential in industrial design and operations. Recent advances relevant to such developments include: quantum chemistry including continuum solvation and force ®eld embedding, de novo force ®elds to describe phase transitions, molecular dynamics (MD) including continuum solvent, non equilibrium MD for rheology and thermal conductivity and mesoscale simulations. To provide some ¯avor for the opportunities we will illustrate some of the progress and challenges by summarizing some recent developments in methods and their applications to polymers and biopolymers. Four different topics will be covered: (1) hierarchical modeling approach applied to modeling olfactory receptors, (2) stabilization of leucine zipper coils by introduction of tri¯uoroleucine, (3) modeling response of polymers sensors for electronic nose