Fig. 2

ATP-driven nucleation-growth self-assembly of 1. a UV–Vis absorbance and b CD spectra represent time lapse spectra of ATP-driven growth of 1. c TEM showing one-dimensional assemblies of 1 (scale bar = 100 nm). d Comparison of growth kinetics and lag phases of ATP-driven nucleation growth of 1 monitored by CD (mdeg), absorbance, scattering in kcps (kilo counts per second), size (nm) obtained from dynamic light scattering (DLS) and fluorescence. Yellow shaded area corresponds to time required for initial allosteric binding to commence; blue shaded area corresponds to time required for formation of stacks, triggered chronologically after allosteric binding of ATP to 1, and red shaded area corresponds to lag phase after which helical ordering in stacks begins as elucidated by CD. Absorbance, CD, and emission were monitored at 500 nm (c = 2 × 10⁻⁵ M, HEPES/CH₃CN, 90/10, v/v, 0.9 equiv. ATP, 30 °C). e Slip distance distribution and f inverse order parameter (blue curve) and intermolecular H-bonds (green curve) per ATP for various oligomers extracted from MM/MD simulations of ATP-1 stacks. The error bars were calculated using the standard error formalism, by considering the RMSD data over time as blocks. g Snapshots of MM/MD simulations of ATP-1 oligomers showing decrease in slip distance with extent of polymerization (OPV core depicted by thick green sticks, DPA and ATP by blue and red sticks and Zn atoms as balls, with yellow on one side and magenta on the opposite, to show chirality of the assembly)