Membrane transport proteins transport solute molecules across the cell membrane. Transporter proteins undergo drastic structural changes between the inward-facing (IF), occluded (OC) and outward-facing states (OF) to conduct ions, hormones or peptide molecules. Nitrate (AtNRT1.1) and PepTSo are plant and bacterial transport proteins (symporters), respectively, belonging to the major facilitator superfamily (MFS) of secondary transport proteins and share close structural homology. The conformational changes of these transporter proteins occur in microseconds to milli second time scales. Molecular dynamics (MD) simulations were performed to identify the key residues involved in the transitions between functionally important states.

Balaji Selvam, Shriyaa Mittal, Diwakar Shukla, 2016. Poster session presented at the Plant Biology 2016 Meeting.  July 9 – 13, 2016, Austin, TX.