Abstract

The ionotropic glutamate receptors are localized in the pre- and postsynaptic membrane of neurons in the vertebrate central nervous system. Activation by the principal excitatory neurotransmitter glutamate allows the ligand binding domain to change conformation, communicating opening of the transmembrane channel for ion conduction. The free energy of the GluR2 S1S2 ligand binding domain (S1S2) closure transition was computed using a combination of thermodynamic integration and umbrella sampling modeling methods.

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