Solvent-dependent conformational diversity of polysaccharide-based chiral selectors

CHARMM_stream_files/ toppar_fardine.str: Stream file for the phenylmethylcarbamate molecule. toppar_selector_fardine.str: “Patches” defining the tris(phenylcarbamate) and tris(3,5‑dimethylphenylcarbamate) moieties. disaccharides_2D_PES/Contains scripts to perform dimer potential energy scans (PES). 32 scripts cover different scan directions; for each grid point, only the lowest‑energy conformation is retained. Scripts in this directory generate the PES for the ADMPC dimer in implicit water. Example commands: charmm -i malt_xy_rama.inp -o malt_xy_rama.out cmap_allinone.awk */*.cmap > am2cycl24.cmap The data/ subdirectory holds the input for generating Ramachandran‑like plots of the PES for amylose and cellulose dimers with the different derivatizations in vacuum and implicit water. MD_dimers/Proton–proton distances from MD simulations of the four different ADMPC dimers in chloroform. Columns are: H1–H4 H1–H4′ H2–H4 H3–H4 H5–H4 MD_11mers/Files for each MD simulation of polyglucose 11‑mers in teh different solvent mixtures: dist111.log: Polyglucose 1-11 distance. helanal_C2_400-800.log: Helical twist angles between the C2 atoms of four consecutive glucose units (excluding termini). Columns correspond to segments 2‑3‑4‑5 through 7‑8‑9‑10. md_1_1.ramaraw: φ and ψ dihedral angles for each glycosidic bond: Col 1, 2: φ, ψ of glycosidic bond 1 Col 3, 4: φ, ψ of glycosidic bond 2 …and so on. RMSD/GROMACS .xvg files containing RMSD time series relative to the six individual conformations and the canonical helix. Interactions_dimethylphenylcarbamate_groups/ CSV files to create the H-bond and hydrophobic contact heatmaps. Metadynamics/ FES_phi_psi_15_vacuum.png: Free energy surface of metadynamics simulations in vacuum. *cmap files: Input file to create the free energy surface plots in chlorofrm and vacuum. rama_*.png: 2 Individual free energy simulations of the simulations in chloroform. /*.dat files: Input files to create the Ramachandran-like plots of the disaccharide metadynamics simulations in chloroform, where the color scale represents the interproton distance.