Optimizing Bio-Imaging with Computationally Designed Polymer Nanoparticles

All MD simulations and DFT calculations data are available at:(zenodo/github address). Supporting information includes - • Figure S1-S5: Conformational changes of all 30 chains of PPE nanoparticle at 4000 ns MD simulation. • Table S1: Absorption data of 30 chains. • Figure S6-S9: HOMO-LUMO orbitals of selected chains for absorption. • Table S2: Absorption and emission wavelength and Stokes shift. • Figure S10-S13: HOMO-LUMO orbitals of selected chains for emission. • Figure S14-S15: TD-DFT calculated absorption and emission spectra of selected chains. • Table S3: Bond length alternation (BLA) values of ethynylene groups of all selected chains