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从在不同偏置程序下进行的实验中重建自由能。

Free-energy reconstruction from experiments performed under different biasing programs.

作者信息

Minh David D L

机构信息

Center for Theoretical Biological Physics and Department of Chemistry and Biochemistry, University of California at San Diego, San Diego, California 92093, USA.

出版信息

Phys Rev E Stat Nonlin Soft Matter Phys. 2006 Dec;74(6 Pt 1):061120. doi: 10.1103/PhysRevE.74.061120. Epub 2006 Dec 28.

Abstract

Recently developed nonequilibrium statistical physics relationships, including Jarzynski's equality and the Crooks fluctuation theorem, have been used to calculate equilibrium thermodynamic properties using data from both laboratory and computational experiments. Although Jarzynski's derivation does not include an explicit time dependency, prior work utilizing the relationship to reconstruct free-energy surfaces has combined data from experiments performed under identical conditions. Here, a formalism is developed for combining data from a variety of biasing protocols, as in dynamic force spectroscopy experiments. The method is then demonstrated on data from simulations conducted under a wide range of pulling velocities and with a random biasing protocol.

摘要

最近发展的非平衡统计物理关系,包括雅津斯基等式和克鲁克斯涨落定理,已被用于利用实验室和计算实验的数据来计算平衡热力学性质。尽管雅津斯基的推导不包括明确的时间依赖性,但之前利用该关系重建自由能表面的工作结合了在相同条件下进行的实验数据。在这里,我们开发了一种形式主义,用于结合来自各种偏置协议的数据,就像在动态力谱实验中那样。然后,该方法在广泛的拉伸速度下以及随机偏置协议下进行的模拟数据上得到了验证。

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