GROMACS MD input files, forcefield and end of run gro files for GlyT2 simulations. Simulations and analysis was carried out by Ada S. Quinn and Billy W. Williams-Noonan, with input from Prof Megan O'Mara.

Ryan P. Cantwell Chater1,2, Julian Peiser-Oliver2,§, Tanmay K. Pati3,§, Ada S. Quinn4,5,§, Irina Lotsaris2,§, Zachary J. Frangos6,7, Kristen E. Anderson8,9, Anna E. Tischer6, Billy J Williams-Noonan4, Karin R. Aubrey8,9, Megan L. O’Mara4,5, Michael Michaelides6, Sarasa A. Mohammadi9,10, Christopher L. Cioffi3,, Robert J. Vandenberg2, & Azadeh Shahsavar1,* "A reversible allosteric inhibitor of GlyT2 for neuropathic pain without on-target side effects", Nature Communications, Manuscript ID NCOMMS-25-41935B

Dataset DOI: doi.org/10.5281/zenodo.18179190