Temperature-Dependent Menthol Binding Across TRPM8 Conformational States

Supporting Material for "Temperature-Dependent Menthol Binding Across TRPM8 Conformational States" Contents: (1) CG menthol model and parametrization file as reported in the Supplementary material; (2) pdb files for CG simulation systems of TRPM8 in open and closed conformations, with and without PIP₂; (3) representative CG protein structures and three-dimensional menthol centroid coordinates and density maps for open and closed states, with and without PIP₂, at 279, 290, 300, and 310 K; (4) three-dimensional menthol density maps for open and closed states, with and without PIP₂, at 279, 290, 300, and 310 K for Y745-neighbouring menthol molecules; (5) data for partition coefficient calculations, theoretical projections and two-state allosteric model analysis. We acknowledge EuroHPC for awarding access to computational resources in several of the European platforms including LUMI (CSC, Finland), Marenostrum (BSC, Spain) and Leonardo (CINECA, Italy). This project also made use of time on HPC platforms granted via the UK High-End Computing Consortium for Biomolecular Simulation, HECBioSim (http://hecbiosim.ac.uk), supported by EPSRC (grant no. EP/R029407/1 and EP/X035603/1). We also thank the provided access to Santos Dumont HPC, Brazil (project name morpkr). L.C. work was supported by the São Paulo Research Foundation (FAPESP), Brazil, grants 2022/14342-0, 2023/07855-3 and 2024/09222. CD acknowledges support from the International Human Frontier Science Program Organization (HFSPO), grant number RGP023/ 11482024.