Spontaneous quaternary and tertiary T-R transitions of human hemoglobin in molecular dynamics simulation.

ABSTRACT: We present molecular dynamics simulations of unliganded human hemoglobin (Hb) A under physiological conditions, starting from the R, R2, and T state. The simulations were carried out with protonated and deprotonated HC3 histidines His(beta)146, and they sum up to a total length of 5.6 micros. We observe spontaneous and reproducible T-->R quaternary transitions of the Hb tetramer and tertiary transitions of the alpha and beta subunits, as detected from principal component projections, from an RMSD measure, and from rigid body rotation analysis. The simulations reveal a marked asymmetry between the alpha and beta subunits. Using the mutual information as correlation measure, we find that the beta subunits are substantially more strongly linked to the quaternary transition than the alpha subu

SUBMITTER: Hub JS 

PROVIDER: S-EPMC2865513 | biostudies-literature | 2010 May

REPOSITORIES: biostudies-literature