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。正在实施多尺度方法，其中作为其扩展的函数来计算单个蛋白质结构域的自由能。采用朗之万法模拟区域展开，并根据过渡态理论计算与力相关的展开速率。目前正在对蜘蛛捕捉丝的力学性能进行研究，并将模拟结果与最近的AFM实验进行了比较，这一研究在生物学和工程上都具有更广泛的影响。除了研究本身的跨学科性质外，PI正在努力将最近的研究成果，特别是那些来自计算科学的成果，纳入他正在教授的本科课程中。

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.