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三链β折叠片层的纳秒级折叠动力学

Nanosecond folding dynamics of a three-stranded beta-sheet.

作者信息

Xu Yao, Purkayastha Pradipta, Gai Feng

机构信息

Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.

出版信息

J Am Chem Soc. 2006 Dec 13;128(49):15836-42. doi: 10.1021/ja064865+.

Abstract

We studied conformational stability and folding kinetics of a three-stranded beta-sheet containing two rigid turns. Static infrared measurements indicate that this beta-sheet undergoes a broad but cooperative thermal unfolding transition with a midpoint at approximately 53 degrees C. Interestingly, time-resolved infrared experiments show that its relaxation kinetics in response to a temperature-jump (T-jump) occur on the nanosecond time scale (e.g., the relaxation time is approximately 140 ns at 35.0 degrees C), thereby suggesting that the conformational relaxation encounters only a small free energy barrier or even proceeds in a downhill manner. Further Langevin dynamics simulations suggest that the observed T-jump relaxation kinetics could be modeled by a conformational diffusion process along a single-well free energy profile, which allowed us to determine the effective diffusion constant and also the roughness of the folding energy landscape.

摘要

我们研究了含有两个刚性转角的三链β-折叠片的构象稳定性和折叠动力学。静态红外测量表明,这种β-折叠片经历了一个宽泛但协同的热解折叠转变,中点温度约为53℃。有趣的是,时间分辨红外实验表明,其对温度跃变(T-jump)的弛豫动力学发生在纳秒时间尺度上(例如,在35.0℃时弛豫时间约为140 ns),从而表明构象弛豫仅遇到一个小的自由能垒,甚至可能以下坡方式进行。进一步的朗之万动力学模拟表明,观察到的T-jump弛豫动力学可以用沿着单阱自由能分布的构象扩散过程来建模,这使我们能够确定有效扩散常数以及折叠能量景观的粗糙度。

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