CAREER: Theory and simulation of folding polymers

宾夕法尼亚大学的Jeffery Saven得到了理论和计算化学项目的职业资助，该项目旨在开发新技术，以提供对蛋白质折叠的定量理解。目标是三个具体领域：1)推广用于识别折叠到给定结构的序列的“可折叠性标准”；2)开发使用这些标准来识别可能折叠到目标3D结构的序列的属性的统计方法；以及3)研究非生物聚合物的合成折叠。Saven的教学计划包括在本科生和研究生课程中整合统计概念的化学应用。他将开发一些模块，为学生提供可视化的交互体验。分子科学的下一个重大进展之一将是对分子折叠的定量理解，分子折叠是蛋白质自发获得明确构象的过程。研究人员通过研究自然界中存在的大量多样性的蛋白质，了解了许多关于折叠的知识。组合化学和分子生物学方法使在实验室中创造出巨大多样性的序列成为可能。Saven将开发能够处理大量可能序列的理论方法。该项目将进行的研究将有助于研究人员设计所需的折叠结构。最终，这项工作将使人们更好地理解蛋白质和其他折叠聚合物的结构与序列的关系。

Jeffery Saven of the University of Pennsylvania is supported by a CAREER grant from the Theoretical and Computational Chemistry program to develop new techniques to provide a quantitative understanding of protein folding. Three specific areas are targeted: 1) to generalize "foldability criteria" for identifying sequences that fold to a given structure; 2) to develop statistical methods that use these criteria to identify properties of sequences likely to fold to a target 3D structure; and 3) to study synthetic folding of non-biological polymers. Saven's teaching plan consists of integrating chemical applications of statistical concepts in undergraduate and graduate level courses. He will develop a number of modules that provide the student with visual interactive experiences. One of the next great advances in molecular science will be a quantitative understanding of molecular folding, the process by which proteins spontaneously acquire well-defined conformations. Researchers have learned much about folding by examining the large diversity of proteins present in nature. Combinatorial chemistry and molecular biology methods make it possible to create a huge diversity of sequences in the laboratory. Saven will develop theoretical methods that can address the huge numbers of possible sequences. The studies to be undertaken in this project will aid researchers in designing desired folded structures. Ultimately, this work will lead to a greater understanding of how structure is related to sequence for proteins and for other folding polymers.