NER: Computational Design of Bio-Opto-Electronic Nanosystems

0403846 Martinez该提案是开发用于模拟和设计光敏蛋白质器件的计算工具的“下一步”。光活性蛋白质复合物的复杂性需要以这种增量方式开发模拟工具，并且所提出的研究所要采取的步骤是合理的。动态扩展，或“产卵”，基组是一个关键组成部分，试图执行电子结构计算的势能面的区域，玻恩-奥本海默击穿发生。具体来说，他们将计算微妙变化的影响，例如在三种原型蛋白质的发色团附近插入电荷或关键官能团周围的空间拥挤：GFP，PYP，bR。目标是能够预测，并因此控制，激发态的寿命，通过改变结构和能量的激发态相对于基态使用这些“突变”的变化。

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.