Drug-resistant EGFR lung cancer mutations promote tumor growth by stabilizing interfaces in ligand-free signaling-competent EGFR oligomers

Initial coordinate and simulation input files to reproduce the reported simulations. The initial coordinates for the production simulations correspond to the final frame from the restrained equilibration in the NPT ensemble that is described in the Supplementary Information. The conformations of the transmembrane domain (TMD) included in the repository were kindly given to us by Dr. Vittorio Limongelli and correspond to the TMD conformations reported in, Lelimousin, M., Limongelli, V. & Sansom, M. S. P. Conformational Changes in the Epidermal Growth Factor Receptor: Role of the Transmembrane Domain Investigated by Coarse-Grained MetaDynamics Free Energy Calculations. J. Am. Chem. Soc. 138, 10611–10622 (2016). DOI: 10.1021/jacs.6b05602 All simulations were run using the GROMACS v.2020.3 package.

Organizational unit

Gervasio Group

Type

Dataset

DOI

10.26037/yareta:qtkuoibmhndc3jxcwtwzo7eeey

License

Creative Commons Attribution 4.0 International

Keywords

Molecular dynamics trajectories, EGFR