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

在化学学部有机动力学项目的支持下，马萨诸塞大学阿默斯特分校的Gregory N. Tew教授，他之前的工作证明了从元聚乙烯中设计两亲性片状结构的能力，这种结构可以按照双层顺序自组装，现在他将把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烯（PE）低聚物，这些低聚物具有两亲性的螺旋结构，可以自定向自组装成更高阶的螺旋束。蛋白质利用一系列弱的非共价力来构建强大而复杂的结构。这些力包括疏水-亲水模式、氢键、π - π堆叠、静电和偶极-偶极相互作用等等。这些力的具体和精确的位置标志着天然生物聚合物和合成大分子之间最大的区别之一。这些两亲性异序列的自组装成螺旋束埋疏水结构域远离极性环境将被研究。这种编程分子进行定向自组装的方法将超越二级结构元素进入螺旋束，从而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，偶极子-偶极子相互作用对折叠稳定性的贡献将被确定。有机和大分子化学项目支持马萨诸塞大学阿默斯特分校的Gregory N. Tew教授，他的研究将协同结合计算和实验方法，为计算在非生物结构设计中的应用提供独特的见解。该教育项目将建立一个多层次的基础设施，为未被充分代表的少数民族和社会经济上处于不利地位的学生建立正式的指导关系。针对少数族裔和社会经济弱势的本科生和研究生的领导力和科学管理课程将通过强有力的指导计划、课堂讲座和互动研讨会来发展。这些活动将使更多的人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.