Theory of rapid force spectroscopy.
Theory of rapid force spectroscopy.
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DOI：
10.1038/ncomms5463
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发表时间：
2014-07-31
影响因子：
16.6
通讯作者：
Kroy, Klaus
中科院分区：
文献类型：
--
作者：
Bullerjahn, Jakob T.;Sturm, Sebastian;Kroy, Klaus
在动态力光谱学中，单个（生物）分子键被主动破坏以评估其范围和强度。在低加载速率下，实验测得的破裂力的统计分布可以使用Kramers的自发解束缚理论进行分析。相反，由用于加速全尺度分子模拟的极端力引起的本质上确定性的解束缚事件已经用机械术语解释。在这里，我们开始从严格的概率模型的债券动力学发展一个统一的系统理论，提供精确的闭合形式的表达式的断裂力分布和平均解约束力，缓慢和快速加载协议。比较他们与布朗动力学模拟，我们发现他们也工作在中间拉力。这使它们成为贝叶斯数据分析方法的理想伴侣，为分析和比较来自各种实验和模拟的力谱数据提供了准确的工具。 动态力谱被广泛应用于通过强制键断裂来探测分子相互作用，但它目前缺乏跨越实验和模拟之间鸿沟的分析理论。在这里，这样一个统一的框架的开发和证明是准确的缓慢和快速加载。
In dynamic force spectroscopy, single (bio-)molecular bonds are actively broken to assess their range and strength. At low loading rates, the experimentally measured statistical distributions of rupture forces can be analysed using Kramers’ theory of spontaneous unbinding. The essentially deterministic unbinding events induced by the extreme forces employed to speed up full-scale molecular simulations have been interpreted in mechanical terms, instead. Here we start from a rigorous probabilistic model of bond dynamics to develop a unified systematic theory that provides exact closed-form expressions for the rupture force distributions and mean unbinding forces, for slow and fast loading protocols. Comparing them with Brownian dynamics simulations, we find them to work well also at intermediate pulling forces. This renders them an ideal companion to Bayesian methods of data analysis, yielding an accurate tool for analysing and comparing force spectroscopy data from a wide range of experiments and simulations. Dynamic force spectroscopy is widely applied to probe molecular interactions by forcible bond breaking, but it currently lacks an analytical theory that spans the divide between experiment and simulation. Here, such a unified framework is developed and shown to be accurate for slow and fast loading.
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