有仪器噪声时非平衡功数据自由能的贝叶斯估计
Bayesian estimates of free energies from nonequilibrium work data in the presence of instrument noise
摘要：
Jarzynski等式和涨落定理将平衡自由能差与功的非平衡测量联系起来。这些关系延伸到单分子实验，这些实验已经探测了蛋白质和核酸的有限时间热力学。实验误差和仪器噪声的影响以前没有被考虑。在这里，我们提出了一个贝叶斯形式主义估计自由能的变化，从非平衡工作测量，补偿仪器噪声，并结合从多个驱动协议的数据。我们重新分析了最近的一组实验中，一个单一的RNA发夹展开和重折叠使用光镊在三个不同的速度。有趣的是，最快和最远的平衡测量包含最少的仪器噪声，因此提供了一个更准确的估计自由能比一些缓慢，更嘈杂，接近平衡的测量。我们在这里提出的方法将扩展单分子实验的范围，它们可以用于分析AFM，光学和磁镊子测量的数据。
英文摘要：
The Jarzynski equality and the fluctuation theorem relate equilibrium free energy differences to non-equilibrium measurements of the work. These relations extend to single-molecule experiments that have probed the finite-time thermodynamics of proteins and nucleic acids. The effects of experimental error and instrument noise have not previously been considered. Here, we present a Bayesian formalism for estimating free-energy changes from non-equilibrium work measurements that compensates for instrument noise and combines data from multiple driving protocols. We reanalyze a recent set of experiments in which a single RNA hairpin is unfolded and refolded using optical tweezers at three different rates. Interestingly, the fastest and farthest-from-equilibrium measurements contain the least instrumental noise, and therefore provide a more accurate estimate of the free energies than a few slow, more noisy, near-equilibrium measurements. The methods we propose here will extend the scope of single-molecule experiments; they can be used in the analysis of data from measurements with AFM, optical, and magnetic tweezers.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
