Temporal analysis of valence & electrostatics in ion-motive sodium pump

摘要

The present work establishes a unique framework for the simulation study of ion-motive pumps in general and the Na~+/K~+ -ATPase, or Na~+ 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 (MD) simulations, on the structure-function relationship of Na~+/K~+ -ATPase. This diverse set of tools will be used to investigate atomic-level characteristics that remain undetermined such as ion binding and accessibility.