Fig. 3
From: Into the Dynamics of a Supramolecular Polymer at Submolecular Resolution
Exchange hot spots in water-soluble BTA supramolecular polymers. a CG model for BTA monomer (1):31 aromatic core in dark grey, ±q charges (explicit H-bonding treatment) in the amides in red and blue, dodecyl spacers in light grey and PEG in red. b Equilibrated configuration of fibre (1) in water obtained via CG-MD simulation – BTA cores are shown in dark grey (and red), the amphiphilic branches of the BTA water-soluble monomers are shown in transparent grey, water not shown for clarity (scale bar: 3 nm). c Interaction energy (∆E) of each monomer with the rest of fibre (1). d Solvent accessible surface area (SASA) for each monomer in equilibrated CG-fibre (1). Hot spot monomers (red) have ∆E and SASA, respectively, less favourable and larger than the average (dash dotted lines). e Inverse linear relationship between the strength of incorporation (∆E) and monomer exposure to the solvent (SASA) (Supplementary Figs 1, 2: same data for CG-fibre (2) and AA-fibre (1)). f Monomer coordination vs. SASA (percentage deviation from the average monomer SASA). Black points refer to fibre (1): monomers with coordination ≤ 1 and SASA greater than the average correspond to hot spots (red). Purple: same data for CG BTA-C6 fibre in organic solvent – no defects (hot spots) are present along these ordered stacks (see also Supplementary Fig. 3). Error bars in the plots represent s.e.m
