The capability to design molecular function, i.e. to tailor molecular structure to impart a prescribed function, offers great potential for the development of science and technology. It is important to realize that the design of molecular function is the first step toward molecular engineering. Biomolecules, the paradigm of molecular design, exhibit marked diversity and unique functions. Fortunately, many of the biomolecules are rich in sensitive spectroscopic markers, lending themselves to careful scrutiny by a host of complimentary techniques. This resource proposed to extend and tailor current spectroscopic facilities to directly interrogate the structure <-> function <-> energy relationship of molecular design, analyze and assimilate these results with other existing knowledge about molecular function, and disseminate this information to the scientific and biomedical engineering community. Our existing time-resolved spectroscopy facilities [optical absorption, fluorescence, resonance Raman, pulsed laser photothermal, ESR, and x-ray absorption spectroscopies] will be extended to include simultaneous investigations of molecular function in real time, continuous data acquisition in time over many decades after initiation, with ~10-9 sec resolution. The resource facilities will include instrumentation for biochemical poise. Appreciation of the global significance of the investigations requires that the large amounts of data be analyzed rapidly and efficiently, ensuring that the maximum amount of information is extracted, visualized, and assimilated in terms of existing knowledge. The resource proposes tailoring existing computational facilities for mass data storage and manipulation using cost effective parallel processing hardware, a local area network, and specialized software tools. Interpretation and theoretical prediction of spectral features will provide additional tools for assimilation and aid in establishing molecular design parameters. Using these facilities, the resource proposes to focus its research activities to explore the design of molecular function of iron heme containing enzymes and proteins. These are exemplary of biomolecules and their potential high utility renders them of major importance to industry as well as to medicine and the environment. The resource proposes to develop a molecular design data base which encompasses spectroscopic and kinetic data obtained with resource facilities. In order to facilitate communication and dissemination, this information bank [together with the visualization and analysis tools] will be available to the scientific and biomedical engineering community via national computer networks. Further, the resource facilities for investigation of the design of molecular function will be accessible in a hands-on or remote mode. No such capability exists anywhere in the world.
