Molecular quantum mechanics to biodynamics: Essential connections

Computational tools and the underlying theoretical framework for direct simulation of complex molecular behavior have become extremely sophisticated. Nevertheless, further improvements in speed, accuracy, and usability can be expected. The future application of these tools to chemical, biochemical, and materials problems needs to be critically considered in any new developmental work, for it is important to understand the role of detailed information all the way down to the quantum mechanical level. To what extent information from the most fundamental treatments, particularly molecular electronic structure theory, needs to be incorporated should be assessed. This report offers several perspectives on the connections and developments that exist now and that may be ahead.