DMREF Integrating theory, computation and experiment to robustly design complex protein-based nanomaterials

在这个由化学部的设计材料革命和工程师我们的未来计划资助的项目中，华盛顿大学的大卫贝克教授和洛杉矶加州大学的托德耶茨教授将开发用于设计复杂蛋白质纳米材料的可靠方法。 该研究项目将整合理论，计算和实验来描述对称蛋白质组装的可能空间，并开发快速可靠生产新材料的方法。 一个理论对称结构的图谱将被描绘并与尖端的蛋白质结构建模软件相结合，以确定预测自组装成精确定义结构的新型氨基酸序列。 相应的蛋白质将通过实验产生，并以高分辨率确定其结构，以提供反馈，用于改进该计划的理论和计算方面。 通过这种方式，将开发出一种具有亚纳米分辨率的复杂蛋白质基材料图案化的通用方法，预计将对分子自组装和纳米材料领域产生深远的影响。 生物系统使用蛋白质在分子水平上执行复杂的任务。 蛋白质是“寡聚体”：它们由多个化学亚基连接在一起形成一条长链。 链必须折叠成特定的复杂形状，以使蛋白质发挥功能。 此外，蛋白质单元可以相互作用，形成更大的结构，执行一系列化学和机械功能。 该研究项目涉及联合实验和计算工作，以设计可以折叠和组装成预定结构的蛋白质。 这一基础研究的长期成果可能包括开发新型药物、具有前所未有特性的材料以及其他有用的化学技术。

In this project funded by the Designing Materials to Revolutionize and Engineer our Future program of the Chemistry Division, Professors David Baker of the University of Washington and Todd Yeates of the University of California, Los Angeles will develop robust methods for the design of complex protein-based nanomaterials. The research project will integrate theory, computation, and experiment to describe the possible space of symmetric protein assemblies and develop methods for the rapid and reliable production of novel materials. An atlas of theoretical symmetric architectures will be delineated and integrated with cutting-edge protein structure modeling software to identify novel amino acid sequences predicted to self-assemble into precisely defined structures. The corresponding proteins will be produced experimentally and their structures determined at high resolution to provide feedback for the improvement of both the theoretical and computational aspects of the program. In this way, a general approach for patterning complex protein-based materials with sub-nanometer resolution will be developed that is expected to have a profound impact on the fields of molecular self-assembly and nanomaterials. Biological systems use proteins to carry out complex tasks at the molecular level. Proteins are "oligomers": they are composed of multiple chemical subunits linked together in a long chain. The chain must fold into a specific, complex shape in order for the protein to become functional. Additionally, protein units can interact to form larger structures that perform an array of chemical and mechanical functions. This research project involves a joint experimental and computational effort to design proteins that can fold and assemble into preordained structures. Long-term outcomes of this basic research could include the development of new types of medicines, materials with unprecedented properties, and other useful chemical technologies.