Topics in Protein Folding and Dynamics

马里兰大学的Devarajan Thirumalai得到了理论和计算化学部颁发的奖项的支持，因为他的研究发现了在更接近模拟细胞环境的条件下管理较大蛋白质折叠的新原理。这些研究跨越了广泛的范围，从单分子到伴侣辅助拯救底物蛋白。具体问题包括：1)了解单分子光谱学；2)研究受限条件下多肽的折叠和动力学；3)模拟拥挤对蛋白质折叠的影响；4)模拟伴侣蛋白辅助的折叠。为了解决这些问题，Thirumalai使用了各种理论和计算方法。它们包括来自统计力学、聚合物和胶体科学原理以及新的模拟方法的想法。这项研究正在解决现代生物学的核心挑战之一：了解活细胞中蛋白质等大分子的物理和动力学。Thirumalai的工作有望为理解蛋白质如何折叠提供一个概念性框架。研究结果将为提供折叠和动力学的定量和综合图像奠定基础，并可能应用于其他一些主题，包括蛋白质-蛋白质和蛋白质-RNA结合。该项目由理论和计算化学计划支持，与分子生物物理学计划和生命系统物理计划共同出资安排。

Devarajan Thirumalai of the University of Maryland is supported by an award from the Theoretical and Computational Chemistry division for studies that discover new principles governing the folding of larger proteins under conditions that more closely mimic the cellular environment. These studies span a wide range of scales, from the single molecule to chaperone-assisted rescue of substrate proteins. Particular problems include 1) understanding single molecule spectroscopy; 2) examining folding and kinetics of peptides under confinement, 3) modeling the effects of crowding on protein folding and 4) simulating chaperonin-assisted folding. In order to solve these problems Thirumalai uses a variety of theoretical and computational methods. They include ideas from statistical mechanics, principles of polymer and colloid science, and novel simulation methods. This research is addressing one of the central challenges of modern biology: to understand the physics and dynamics of large molecules such as proteins in a living cell. Thirumalai's work is expected to provide a conceptual framework for understanding how proteins fold. The outcome of the researches will set the stage for providing a quantitative and integrated picture of folding and dynamics with potential applications to a number of other topics including protein-protein and protein-RNA association. This project is supported by the Theoretical and Computational Chemistry Program in a co-funding arrangement with the Molecular Biophysics Program and with the Physics of Living Systems Program.