MD simulation trajectory for EGFR TM region with L658Q mutation in ordered membrane

Coarse-grained molecular dynamics trajectory of the EGFR L658Q transmembrane-juxtamembrane (TM-JM) peptide dimer (residues 654-695, PDB 2M20) in an ordered membrane (DIPC/DPSM/CHOL, equimolar upper leaflet). Simulated with GROMACS 2023.3 using the MARTINI 2.2 force field with polarizable water. Four peptide copies in a 40 x 40 nm periodic box, 0.15 M NaCl, 298 K. Trajectory frames saved every 1 ns. Associated with: Sato & Tamagaki-Asahina, "A conformational directivity switch imposed by the membrane in receptor tyrosine kinase dimers" and Sato, "CASCADE and MERIT — frameworks for extracting the directivity and causal architecture of structural covariation in molecular dynamics trajectories.