title: Temporal Analysis of Valence & Electrostatics in Ion-Motive Sodium Pump.
abstract: 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.
authors.affiliation: School of EECS, Russ College of Eng. & Tech., Ohio University, Athens, OH 45701, USA.
authors.forename: J
authors.initials: J
authors.lastname: Fonseca
authors.forename: S
authors.initials: S
authors.lastname: Kaya
authors.forename: S
authors.initials: S
authors.lastname: Guennoun
authors.forename: R
authors.initials: R
authors.lastname: Rakowski