POPPeT：一种预测骨架酰胺氢保护因子的新方法。

I-BioStat, Hasselt University, Hasselt, Belgium.

Department of Chemistry, King's College London, 7 Trinity Street, London, SE1 1DB, UK.

J Am Soc Mass Spectrom. 2019 Jan;30(1):67-76. doi: 10.1007/s13361-018-2068-x. Epub 2018 Oct 18.

Hydrogen exchange (HX) has become an important tool to monitor protein structure and dynamics. The interpretation of HX data with respect to protein structure requires understanding of the factors that influence exchange. Simulated protein structures can be validated by comparing experimental deuteration profiles with the profiles derived from the modeled protein structure. To do this, we propose here a new method, POPPeT, for protection factor prediction based on protein motions that enable HX. By comparing POPPeT with two existing methods, the phenomenological approximation and COREX, we show enhanced predictability measured at both protection factor and deuteration level. This method can be subsequently used by modeling strategies for protein structure prediction. Graphical Abstract ᅟ.

氢交换（HX）已成为监测蛋白质结构和动态的重要工具。要根据蛋白质结构解释 HX 数据，就需要了解影响交换的因素。通过将实验氘化分布与从模型化蛋白质结构中得出的分布进行比较，可以对模拟蛋白质结构进行验证。为此，我们在这里提出了一种新方法，即基于使 HX 成为可能的蛋白质运动的保护因子预测（POPPeT）。通过将 POPPeT 与两种现有的方法，即唯象近似法和 COREX 进行比较，我们展示了在保护因子和氘化水平上都具有增强的可预测性。该方法可以随后被用于蛋白质结构预测的建模策略。