Extended Data Fig. 7: Long time-scale MD simulations of (S)-(+)-ketamine-bound GluN1a-2B NMDAR starting from Pose-1.
From: Structural insights into binding of therapeutic channel blockers in NMDA receptors
a, RMSD population density distributions (80 bins per distribution) for three individual Pose-1 1 µs long simulations with runs 1, 2 and 3 each colored blue, orange and green respectively. b, Time series analysis of the (S)-(+)-ketamine Z1 distance expressed as a rolling average (100 frames with a total of 10,000 frames per run) for runs 1 (blue), 2 (orange) and 3 (green). c, Probability density distribution (100 bins) for each independent run of their Z1 (red) and Z2 (green) distances. Dashed lines represent the starting Z1 and Z2 distances of Pose-1.
