Unified description of urea denaturation: backbone and side chains contribute equally in the transfer model.
Unified description of urea denaturation: backbone and side chains contribute equally in the transfer model.
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尿素变性的统一描述：主链和侧链在转移模型中的贡献相等。
DOI：
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发表时间：
2014
影响因子：
3.3
通讯作者：
D. Horinek
中科院分区：
文献类型：
--
作者：
B. Moeser;D. Horinek
在研究了几十年的蛋白质变性尿素，侧链和主链的作用的相互矛盾的观点已经出现;许多结果表明，尿素变性通过提高侧链和主链的溶解度，但经常应用的转移模型（TM）到目前为止归因于变性完全尿素的作用在主链上。我们使用分子动力学模拟来严格测试TM的关键假设之一，即分子的转移自由能（TFE）与其溶剂可及表面的比例。TM的性能，因为它通常是实施证明是不令人满意的，但比例是非常满意的不一致后，在治疗的骨干贡献被纠正。这种不一致性到目前为止还没有被注意到，因为它被迄今为止使用的侧链组TFE中的补偿误差所掩盖。在这项工作中提出的修订后的“通用骨干”TM显示出良好的准确性，在一组36个蛋白质的实验m值的预测。它还解决了关于侧链作用的相互矛盾的观点，因为它预测侧链和主链平均都有利于尿素变性。
After studying protein denaturation by urea for many decades, conflicting views of the role of the side chains and the backbone have emerged; many results suggest that urea denatures by enhancing the solubility of both the side chains and the backbone, but the frequently applied transfer model (TM) so far ascribes denaturation exclusively to urea's action on the backbone. We use molecular dynamics simulations to rigorously test one of the TM's key assumptions, the proportionality of a molecule's transfer free energy (TFE) and its solvent-accessible surface. The performance of the TM as it is usually implemented turns out to be unsatisfactory, but the proportionality is satisfied very well after an inconsistency in the treatment of the backbone contribution is corrected. This inconsistency has so far gone unnoticed as it was obscured by a compensating error in the side-chain group TFEs used so far. The revised "universal backbone" TM presented in this work shows excellent accuracy in the prediction of experimental m values of a set of 36 proteins. It also settles the conflicting views regarding the role of the side chains because it predicts that both the side chains and the backbone on average contribute favorably to denaturation by urea.
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影响因子：
2.9
作者：
Wang, AJ;Bolen, DW
通讯作者：
Bolen, DW
影响因子：
2.9
作者：
J. Tirado-Rives;Modesto Orozco;William L. Jorgensen
通讯作者：
J. Tirado-Rives;Modesto Orozco;William L. Jorgensen
DOI：
10.1073/pnas.0507053102
发表时间：
2005-10-18
影响因子：
11.1
作者：
Auton, M;Bolen, DW
通讯作者：
Bolen, DW
影响因子：
2.9
作者：
Auton, M;Bolen, DW
通讯作者：
Bolen, DW
化学变性剂抑制脱水的发作。
影响因子：
15
作者：
England, Jeremy L.;Pande, Vijay S.;Haran, Gilad
通讯作者：
Haran, Gilad