CAREER: Structure Prediction of Proteins on Solid Surfaces

0846324灰色智能优点：这个项目的长期目标是创造计算工具，当蛋白质与界面相互作用时，它可以准确地预测蛋白质的结构。具体目标是(1)开发和应用在固体存在下采样蛋白质构象的技术，(2)开发和应用在蛋白质存在下探索固体底物中相关结构变化的技术，以及(3)阐明相对于其他生物分子相互作用，蛋白质在固体表面上的分子识别的本质。PI将把所开发的技术应用于已经得到很好研究的天然矿化蛋白，并为验证PI？S方法提供一些结构数据。成功创建用于确定表面蛋白质结构的预测工具将对生物学和固态(纳米)技术界面设备的逐步增长和进化具有不可估量的价值。广泛影响：除了这些关于界面化学、生物技术、生物材料和生物纳米技术的科学研究的广泛影响外，PI还提出了一个配套的教育计划，其中包括新课程、广泛分布的计算模块，以及与巴尔的摩青年科学家的接触。PI将开设一门关于生物分子计算设计的新课程，并继续重新设计本科建模与控制课程，将生物学纳入课程，为化学工程领域的变革做出贡献。计算模块将教授结构预测工具，从基本的能量计算和结构操作到复杂结构的预测和定制生物分子的设计。根据这项研究开发的软件将通过Rosetta Commons联盟免费分发。巴尔的摩的外联活动将通过独创性项目对少数群体和低收入人群产生直接影响，该项目针对来自高危人群的特殊高中生和中学生，提供高级课程和研究指导。

0846324GrayIntellectual Merit: The long-term goal of this project is to create computational tools which can accurately predict the structure of proteins when they interact with interfaces. The specific goals are (1) to develop and apply techniques for sampling protein conformations in the presence of a solid, (2) to develop and apply techniques for exploring the relevant structural variations in the solid substrate in the presence of protein, and (3) to elucidate the nature of molecular recognition for proteins on solid surfaces relative to other biomolecular interactions. The PI will apply the developed techniques to natural mineralization proteins which have been well studied and offer some structural data for validating the PI?s approaches. Successful creation of predictive tools for determining protein structure on surfaces will be invaluable to the progressive growth and evolution of devices at the interfaces of biology and solid-state (nano)technology.Broader Impact: In addition to the broad impact of these scientific studies on interfacial chemistry, biotechnology, biomaterials, and bionanotechnology, the PI proposes an accompanying educational program which includes new courses, computational modules for broad distribution, and outreach to young scientists within Baltimore. The PI will create a new course on computational design of biomolecules and continue to redesign the undergraduate modeling and control course, contributing to the transformation of the chemical engineering field as it incorporates biology in the curriculum. Computational modules will teach structure prediction tools from basic energetic calculations and structural manipulations to prediction of complex structures and design of custom biomolecules. Software developed from this research will be distributed freely via the Rosetta Commons consortium. Outreach in Baltimore will have a direct impact on minority and low-income populations through the Ingenuity Project which targets exceptional high-school and middle-school students from at-risk populations for advanced curricula and research mentorship.