Temporal Analysis of Valence & Electrostatics in Ion-Motive Sodium Pump

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.