NER: Computational Design of Bio-Opto-Electronic Nanosystems

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0403846MartinezThis proposal is the "next step" in the development of computational tools for the simulation and design of photoactive protein devices. The complexity of photoactive protein complexes necessitates that simulation tools be developed in such an incremental manner, and the steps to be undertaken with the proposed research are reasonable. Dynamical expansion, or "spawning", of the basis set is a key component of attempts to perform electronic structure calculations in regions of potential energy surfaces where Born-Oppenheimer breakdown occurs. Specifically, they will compute the effects of subtle changes, such as the insertion of a charge, or steric crowding around the key functional group, in the vicinity of a chromophore of three prototype proteins: GFP, PYP, bR. The goal is to be able to predict, and therefore control, the lifetime of the excited state by changing the structure and energy of the excited state relative to the ground state using these "mutational" changes.