Free energy simulations of aspartate transporter GltPh.
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Title: Free energy simulations of aspartate transporter GltPh.

Abstract: Glutamate/Aspartate transporters cotransport three Na+ ions with the substrate. The binding sites for the substrate and two Na+ ions have been observed in the crystal structure of the archeal homologue GltPh, while the binding site for the third Na+ ion has been proposed from computational studies and confirmed by experiments. In this talk, we describe detailed free energy simulations of GltPh, giving a comprehensive characterization of the substrate and ion binding sites, and calculating their binding free energies in various configurations. Our results show unequivocally that the substrate binds after the binding of two Na+ ions. They also shed light into Asp/Glu selectivity of GltPh, which is not observed in eukaryotic glutamate transporters.

Fens L061 11:00 - 13:00  22 Sept.2011


CV:
BSc METU 1977
PhD Yale 1982
PDF Tuebingen 83-85
RF Melbourne 85-91
Fellow ANU 92-2003
A/Prof Sydney 2004 -