The present work establishes a unique framework for the simulation study of ion-motive pumps in general and the Na(+)/K(+)-ATPase, or sodium pump, in particular. We shall discuss the implications of electrostatic analysis, valence calculations, and protein cavity data, each carried over data extracted from molecular dynamics simulations, on the structure-function relationship of Na(+)/K(+)-ATPase. These diverse set of tools will be used to investigate atomic-level characteristics that remain undetermined such as ion binding and accessibility.

中文翻译：

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离子动力钠泵中价态和静电的时间分析。

目前的工作为一般的离子动力泵和 Na(+)/K(+)-ATPase 或钠泵的模拟研究建立了一个独特的框架。我们将讨论静电分析、化合价计算和蛋白质腔数据的影响，每个数据都是从分子动力学模拟中提取的数据，对 Na(+)/K(+)-ATPase 的结构-功能关系的影响。这些不同的工具集将用于研究尚未确定的原子级特征，例如离子结合和可及性。