Computer Simulations Predict High Structural Heterogeneity of Functional State of NMDA Receptors

NMDA receptors (NMDARs) – transmembrane proteins expressed in neurons – play the central role in the molecular mechanisms of learning and memory formation. It is unclear how the known atomic structures of NMDARs determined by X-ray crystallography and cryoEM (18 published PDB entries) relate to the functional states of NMDARs inferred from electrophysiological recordings (multiple closed, open, pre-open, etc. states). We address this problem by molecular dynamics (MD) simulations at atomic resolution, a method successfully applied in the past to much smaller biomolecules.

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