Effect of membrane thickness on conformational sampling of phospholamban from computer simulations.

ABSTRACT: The conformational sampling of monomeric, membrane-bound phospholamban is described from computer simulations. Phospholamban (PLB) plays a key role as a regulator of sarcoplasmic reticulum calcium ATPase. An implicit membrane model is used in conjunction with replica exchange molecular dynamics simulations to reach mus-ms timescales. The implicit membrane model was also used to study the effect of different membrane thicknesses by scaling the low-dielectric region. The conformational sampling with the membrane model mimicking dipalmitoylphosphatidylcholine bilayers is in good agreement overall with experimental measurements, but consists of a wide variety of different conformations including structures not described previously. The conformational ensemble shifts significantly in the presen

SUBMITTER: Sayadi M 

PROVIDER: S-EPMC2830431 | biostudies-literature | 2010 Mar

REPOSITORIES: biostudies-literature