Fonseca J, Kaya S, Guennoun S, Rakowski R
School of EECS, Russ College of Eng. & Tech., Ohio University, Athens, OH 45701, USA.
J Comput Electron. 2007 Sep;6(1-3):381-385. doi: 10.1007/s10825-006-0141-3.
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.
