NATIONAL CENTER FOR THE DESIGN OF MOLECULAR FUNCTION

设计分子功能的能力，即定制分子 结构，赋予规定的功能，提供了巨大的潜力， 科学技术的发展。 重要的是要认识到， 分子功能的设计是实现分子功能的第一步。 工程. 生物分子是分子设计的范例， 具有明显的多样性和独特功能。 幸运的是， 生物分子富含敏感的光谱标记， 通过大量的互补技术对自己进行仔细的审查。 这 拟议用于扩展和调整现有光谱设施的资源， 直接询问结构<->功能<->能量关系 分子设计，分析和吸收这些结果与其他现有的 了解分子功能，并将此信息传播给 科学和生物医学工程界。 我们现有的时间分辨光谱设备[光学吸收， 荧光、共振拉曼、脉冲激光光热、ESR和x射线 吸收光谱]将扩展到包括同时 真实的时间连续数据中的分子功能研究 在启动后数十年内及时采集，约10-9秒 分辨率 资源设施将包括以下仪器： 生化平衡 认识到《公约》的全球意义 调查需要快速分析大量数据 确保最大量的信息 从现有知识中提取、可视化和吸收。 的 资源建议为海量数据定制现有的计算设施 使用成本有效的并行处理硬件的存储和操纵， 局域网和专用软件工具。 解释和 光谱特征的理论预测将提供额外的工具 用于同化并帮助建立分子设计参数。 利用这些设施，资源建议将其研究重点放在 活动，探索铁血红素的分子功能设计 含有酶和蛋白质。 这些是生物分子的示例， 它们潜在的高效用使它们对工业非常重要 以及医药和环境。 该资源建议开发一个分子设计数据库， 包括光谱和动力学数据获得的资源 设施 为了方便沟通和传播， 信息库[连同可视化和分析工具]将 可供科学和生物医学工程界通过 国家计算机网络。 此外，资源设施， 分子功能设计的研究将在 手动或远程模式。 世界上任何地方都没有这种能力。

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.