Supporting information for the Martini 3 Metabolome

Supporting information for the Martini 3 Metabolome This directory contains all supporting and supplementary files for the Martini 3 Metabolome. A subset of this data is readily available on the associated GitHub repository. Each subdirectory contains its own README.md with full descriptions of its content, a summary is described here: AA.zip Solvent free atomistic trajectories of individual molecules CG.zip Solvent free coarse-grained trajectories of finalised models of individual molecules distributions.zip Plots comparing the pseudo-CG and CG simulated distributions of bonded parameters for each molecule itps.zip Topology files for each molecule in Gromacs format mappings.zip .map files for each metabolite to convert from atomistic to CG resolution SASA.zip Solvent accessible surface areas (SASA) at atomistic and CG resolution stress_testing.zip Solvent free trajectories and simulation start files (.tpr) for molecular stress testing ATP_binding.zip Simulations of ATP binding showcase glycerol_permeation.zip Simulations of glycerol membrane permeation showcase