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首页> 外文期刊>The Journal of Chemical Physics >A one-dimensional free energy surface does not account for two-probefolding kinetics of protein a_3D
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A one-dimensional free energy surface does not account for two-probefolding kinetics of protein a_3D

机译：一维自由能表面不能解释蛋白a_3D的两个前折叠动力学

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摘要

We present fluorescence-detected measurements of the temperature-jump relaxation kinetics of thedesigned three-helix bundle protein a3D taken under solvent conditions identical to previousinfrared-detected kinetics. The fluorescence-detected rate is similar to the IR-detected rate only atthe lowest temperature where we could measure it (326 K). The fluorescence-detected rate decreasesby a factor of 3 over the 326-344 K temperature range, whereas the IR-detected rate remains nearlyconstant over the same range. To investigate this probe dependence, we tested an extensive set ofphysically reasonable one-dimensional (1D) free energy surfaces by Langevin dynamics simulation.The simulations included coordinate- and temperature-dependent roughness, diffusion coefficients,and IR/fluorescence spectroscopic signatures. None of these can reproduce the IR and fluorescencedata simultaneously, forcing us to the conclusion that a 1D free energy surface cannot accuratelydescribe the folding of a3D. This supports the hypothesis that a3D has a multidimensional freeenergy surface conducive to downhill folding at 326 K, and that it is already an incipient downhillfolder with probe-dependent kinetics near its melting point.
机译：我们提出了在与以前的红外检测动力学相同的溶剂条件下，对设计的三螺旋束蛋白a3D的温度跳跃松弛动力学进行荧光检测的方法。荧光检测率仅在我们可以测量的最低温度（326 K）下才类似于红外检测率。在326-344 K的温度范围内，荧光检测率降低了3倍，而在相同范围内，红外检测率保持几乎恒定。为了研究这种探针依赖性，我们通过Langevin动力学模拟测试了一系列物理上合理的一维（1D）自由能表面，模拟包括与坐标和温度有关的粗糙度，扩散系数以及IR /荧光光谱特征。这些都不能同时再现IR和荧光数据，这迫使我们得出以下结论：一维自由能表面无法准确描述a3D的折叠。这支持了a3D具有有助于在326 K下坡折叠的多维自由能表面的假设，并且它已经是一个初始的下坡文件夹，其熔点附近具有探针依赖性动力学。

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