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首页> 外文期刊>Bulletin of the American Physical Society >APS -Annual Meeting of the APS Four Corners Section- Event - All-atom simulations reveal protein charge decoration in the folded and unfolded ensemble is key in thermophilic adaptation
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APS -Annual Meeting of the APS Four Corners Section- Event - All-atom simulations reveal protein charge decoration in the folded and unfolded ensemble is key in thermophilic adaptation

机译：APS-APS四角分会年会-活动-全原子模拟显示折叠和展开合集中的蛋白质电荷修饰是嗜热适应的关键

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摘要

Proteins from thermophilic organisms usually melt (unfold from folded) at a much higher temperature compared to their counterparts extracted from mesophilic organisms, despite having very similar structures and sequences.This is a long standing puzzle in protein science with the key question: Is there a general principle that evolution may have used to achieve such high thermal tolerance? However the quest for a general principle has been hampered due to the limits of experimental and computational studies that focus only on a few proteins. We tackle this by studying twelve pairs of homologous proteins from thermophilic and mesophilic pairs using detailed all-atom simulation methods. Our study reveals thermophilic proteins in the folded state have more favorable electrostatics interaction and, contrary to previous studies, we also find more favorable interaction in their unfolded state. This destabilizing effect, however, does not outweigh the favorable effect of the folded state, but highlights the importance of considering the unfolded state.Although electrostatics seems to be primary driving forces behind enhanced stability, we also notice there are secondary strategies (4 out of 12) at play where charge regulation may not be possible for functional reasons.
机译：尽管嗜热生物的蛋白质的结构和序列非常相似，但与嗜温生物的蛋白质相比，它们通常会在更高的温度下融化（从折叠中解折叠），这是蛋白质科学中长期存在的难题，关键问题是：进化可能已使用的一般原理来实现如此高的耐热性？但是，由于实验和计算研究的局限性仅集中于少数几种蛋白质，因此对通用原理的追求受到了限制。我们通过使用详细的全原子模拟方法研究嗜热和嗜温对中的十二对同源蛋白质来解决此问题。我们的研究表明，处于折叠状态的嗜热蛋白具有更好的静电相互作用，并且与以前的研究相反，我们还发现处于折叠状态的嗜热蛋白具有更好的相互作用。但是，这种去稳定作用并没有超过折叠状态的有利作用，而是突出了考虑展开状态的重要性。尽管静电似乎是增强稳定性的主要驱动力，但我们也注意到还有第二种策略（4 12）在比赛中由于功能原因可能无法进行充电调节。

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