Extended Data Fig. 6: MD simulations of the interactions between IC/PEO, PEO/PEO, α-CD/PEO in aqueous solution.

a-b, MD simulation of aggregation of PEO-PEO (a), α-CD-PEO (b) respectively in aqueous solution. Water molecules are not shown for clarity. c, Radius of gyration of PEO around inclusion complex (red) increased while that of pure PEO (grey) remained constant. d-f, Hydrogen bonds formation during aggregation of IC-PEO, PEO-PEO, α-CD-PEO respectively in MD simulations. The Distribution of counts of H-bonds obtained from 60−100 ns in simulations show PEO formed more hydrogen bonds with inclusion complex than with PEO or α-CD (f). g-h, Interaction energy change during aggregation of PEO-PEO, α-CD-PEO and IC-PEO respectively in MD simulations. Illustration of the interaction energy change in the aggregation of two molecules, which includes both Van der Waals and coulomb interactions (g). Time evolution of the interaction energy change (h), solid line represents the average from 60-100 ns, with values corresponding to those shown in Fig. 2g.