CAREER: Theoretical studies of the relationship between the molecular structure and the mechanical properties of single protein molecules

德克萨斯大学的Dmitrii Makarov教授正在使用理论和计算技术来表征蛋白质的分子结构和机械性能之间的关系。 多尺度方法正在实施中，一个单一的蛋白质结构域的自由能计算作为其扩展的函数。 一个朗之万方法是用来模拟域展开和力依赖的展开率计算从过渡态理论。 蜘蛛捕捉丝的力学性能正在研究中，模拟结果与最近的AFM实验结果进行了比较，这项研究在生物学和工程学方面都有广泛的影响。 除了研究本身的跨学科性质外，PI还致力于将最近的研究成果，特别是来自计算科学的研究成果，纳入他所教授的本科课程。

Prof. Dmitrii Makarov of the University of Texas is using theoretical and computational techniques to characterize the relationship between the molecular structure and mechanical properties of proteins. Multiscale methodologies are being implemented in which the free energy of a single protein domain is computed as a function of its extension. A Langevin approach is used to model domain unfolding and force-dependent unfolding rates are computed from transition state theory. The mechanical properties of spider capture silk is being studied and the simulation results compared with recent AFM experiments.This research has a broader impact in both biology and engineering. In addition to the interdisciplinary nature of the research itself, the PI is working to incorporate results of recent research, especially those from computational science, into undergraduate courses he is teaching.