CAREER: Programming Molecules for Helix Formation and Self-Assembly into Helical Bundles

在化学系有机动力学项目的支持下，Gregory N. Tew之前的工作证明了从自组装双层有序的Meta PE设计两亲性片状结构的能力，现在将这些设计扩展到螺旋结构及其自组装成螺旋束。具体来说，他将设计，合成和表征新的邻苯乙炔（PE）低聚物与图案化的两亲性螺旋结构编程为自我导向的自组装成高阶螺旋束。蛋白质使用一系列弱的非共价力来构建坚固而复杂的结构。这些力包括疏水-亲水图案化、氢键、π-π堆积、静电和偶极-偶极相互作用，仅举几例。这些力的特定和精确的位置标志着天然生物聚合物和合成大分子之间的最大差异之一。将研究这些两亲性杂序列通过将疏水结构域远离极性环境掩埋而自组装成螺旋束。这种将分子编程为二级结构元件之外的定向自组装成螺旋束的方法将建立这种组装的规则，从而产生新的结构和性质。例如，设想了非生物的、从头设计的人工金属酶样催化剂，并且在螺旋或二级结构水平上，将确定偶极-偶极相互作用对折叠稳定性的贡献。有机和高分子化学计划支持教授格雷戈里N。他的研究将协同联合收割机计算和实验方法，为计算在非生物结构设计中的应用提供独特的见解。该教育计划将建立一个多层次的基础设施，为代表性不足的少数民族和社会经济处境不利的学生正式建立指导关系。领导和科学管理计划针对代表性不足的少数民族以及社会经济弱势的本科生和研究生将通过一个强大的辅导计划，课堂讲座和互动研讨会开发。这些活动将促进更多的参与，并加强领导作用。这项工作的跨学科性质将培养学生在重要的科学领域，包括有机和大分子合成，超分子有机化学和生物物理学。

With the support of the Organic Dynamics Program in the Chemistry Division, Professor Gregory N. Tew of the University of Massachusetts- Amherst, whose previous work demonstrated the ability to design amphiphilic sheet-like structures from meta PEs that self-assembled with bilayer order, will now extend these designs to helical structures and their self-assembly into helical bundles. Specifically, he will design, synthesize, and characterize new ortho phenylene ethynylene (PE) oligomers with patterned amphiphilic helical structures programmed for self-directed self-assembly into higher order helical bundles. Proteins use a collection of weak non-covalent forces to build strong and complex structures. These forces include hydrophobic-hydrophilic patterning, hydrogen bonding, pi-pi stacking, electrostatics, and dipole-dipole interactions to name a few. The specific and precise placement of these forces marks one of the biggest differences between native biopolymers and synthetic macromolecules. The self-assembly of these amphiphilic hetero-sequences into helical bundles by burying the hydrophobic domains away from polar environments will be studied. This approach to programming molecules for directed self-assembly beyond secondary structural elements into helical bundles would establish the rules for this assembly leading to novel structures and properties. For example, abiotic, de novo designed, artificial metallo-enzyme-like catalysts are envisaged, and, at the helix, or secondary structure level, the contribution of dipole-dipole interactions toward folding stability will be determined. The Organic and Macromolecular Chemistry Program supports Professor Gregory N. Tew of the University of Massachusetts- Amherst whose research will synergistically combine computational and experimental methods to provide unique insight on the use of computation in abiotic structural design. The educational program will develop a multi-tiered infrastructure to formalize mentoring relationships for underrepresented minority and socio-economically disadvantaged students. Leadership and scientific management programs targeting underrepresented minority as well as socio-economically disadvantaged undergraduate and graduate students will be developed through a strong mentoring program, class lectures, and interactive workshops. Such activities will enable greater participation and strengthen leadership roles. The interdisciplinary nature of the work will train students in important scientific areas including organic and macromolecular synthesis, supramolecular organic chemistry, and biophysics.