Computational nanotechnology

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Abstract
The major research objectives in molecular nanotechnology are the design, modeling, and fabrication of molecular machines and molecular devices. While the ultimate objective must clearly be economical fabrication, present capabilities preclude the manufacture of any but the most rudimentary molecular structures. The design and modeling of molecular machines is, however, quite feasible with present technology. More to the point, such modeling is a cheap and easy way to explore the truly wide range of molecular machines that are possible, allowing the rapid evaluation and elimination of obvious dead ends and the retention and more intensive analysis of more promising designs. While it can be debated exactly how long it will take to develop a broadly based molecular manufacturing capability, it is clear that the right computational support will substantially reduce the development time. With appropriate molecular CAD software, molecular modeling software (including available computational chemistry packages, e.g., molecular mechanics, semi-empirical and ab initio programs) and related tools, one can plan the development of molecular manufacturing systems on a computer.

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