Unified Ice-Binding Mechanism of Antifreeze Glycopeptides: Bridging Polar and Solvophobic Interactions

We performed multiple molecular dynamics (MD) simulations to investigate the structural and dynamical properties of the systems analyzed in this study. The simulation datasets are organized as follows: MD_simulations_Fig6a_c: simulations corresponding to the systems shown in Figure 6a–c. (Trajectory data are provided; no additional system setup files are included for this set.) MD_simulations_Figure_6g: simulations used to generate the trajectories and structural analyses presented in Figure 6g. MD_simulations_Figure_S26: simulations underlying the supplementary results reported in Figure S26. MD_simulations_Figure_S28: simulations corresponding to the data presented in Figure S28. Each folder contains the trajectory and topology files along with the input scripts, enabling full reproducibility of the reported results (where applicable). A summary of system parameters (box dimensions, atom counts, water molecules, and ionic composition) is provided in the accompanying document MD_simulation_summary.docx for the systems where this information is available.