Zhou Jian, Zhang Luzheng, Leng Yongsheng, Tsao Heng-Kwong, Sheng Yu-Jane, Jiang Shaoyi
Department of Chemical Engineering, University of Washington, Seattle, WA 98195, USA.
J Chem Phys. 2006 Sep 14;125(10):104905. doi: 10.1063/1.2337629.
A hybrid molecular simulation technique, which combines molecular dynamics and continuum mechanics, was used to study the single-molecule unbinding force of a streptavidin-biotin complex. The hybrid method enables atomistic simulations of unbinding events at the millisecond time scale of atomic force microscopy (AFM) experiments. The logarithmic relationship between the unbinding force of the streptavidin-biotin complex and the loading rate (the product of cantilever spring constant and pulling velocity) in AFM experiments was confirmed by hybrid simulations. The unbinding forces, cantilever and tip positions, locations of energy barriers, and unbinding pathway were analyzed. Hybrid simulation results from this work not only interpret unbinding AFM experiments but also provide detailed molecular information not available in AFM experiments.
一种结合了分子动力学和连续介质力学的混合分子模拟技术被用于研究链霉亲和素-生物素复合物的单分子解离力。这种混合方法能够在原子力显微镜（AFM）实验的毫秒时间尺度上对解离事件进行原子尺度模拟。混合模拟证实了AFM实验中链霉亲和素-生物素复合物的解离力与加载速率（悬臂梁弹簧常数与拉伸速度的乘积）之间的对数关系。分析了解离力、悬臂梁和针尖位置、能垒位置以及解离路径。这项工作的混合模拟结果不仅解释了解离AFM实验，还提供了AFM实验中无法获得的详细分子信息。
