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首页> 外文期刊>Journal of Molecular Biology >CHAP: A Versatile Tool for the Structural and Functional Annotation of Ion Channel Pores
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CHAP: A Versatile Tool for the Structural and Functional Annotation of Ion Channel Pores

机译：CHAP：用于离子通道孔的结构和功能注释的多功能工具

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摘要

The control of ion channel permeation requires the modulation of energetic barriers or "gates" within their pores. However, such barriers are often simply identified from the physical dimensions of the pore. Such approaches have worked well in the past, but there is now evidence that the unusual behavior of water within narrow hydrophobic pores can produce an energetic barrier to permeation without requiring steric occlusion of the pathway. Many different ion channels have now been shown to exploit "hydrophobic gating" to regulate ion flow, and it is clear that new tools are required for more accurate functional annotation of the increasing number of ion channel structures becoming available. We have previously shown how molecular dynamics simulations of water can be used as a proxy to predict hydrophobic gates, and we now present a new and highly versatile computational tool, the Channel Annotation Package (CHAP) that implements this methodology. (C) 2019 The Authors. Published by Elsevier Ltd.
机译：离子通道渗透的控制需要在孔内调制能量屏障或“栅极”。然而，这种障碍通常只是从孔的物理尺寸中识别。这些方法过去已经良好工作，但现在有证据表明，在狭窄的疏水孔内的水不寻常的行为可以在不需要途径闭塞的情况下产生能量屏障。现在已经显示了许多不同的离子通道来利用“疏水门控”来调节离子流量，并且很清楚，需要进行新工具，以便更准确的功能注释越来越多的离子通道结构可用。我们之前已经表明了水的分子动力学模拟可以用作预测疏水门的代理，并且我们现在提供了一种新的和高度通用的计算工具，实现这种方法的通道注释包（CHAP）。 （c）2019年作者。 elsevier有限公司出版

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