Atomistic molecular dynamics simulations were used to explain the increased reaction rates of oligo-anionic molecular sliders with their conjugates (bromo-substituted N-methyl-Maleimide) in the presence of poly-cationic tracks. The simulations reveal that molecular sliders not only diffuse, but also loop and hop efficiently along polymer tracks, thereby significantly increasing the meeting and reaction rates with their conjugates, in comparison to the bulk solvent. The conformational changes in the track could easily lead to oligo-anions bridging ‘loops’ in the track, thereby significantly increasing the effective diffusion along the track by crossing over onto a new track. Co-adsorption of a positively charged viologen-based ligand and a zwitterionic sulfobetaine ligand onto pre-saturated nanoparticles were also investigated to explain the narrow range of molar ratios of these two ligands formed on the particles. The self-limiting diffusive adsorption process is caused by electrostatic repulsion.<br/>

Molecular dynamics simulations of molecular sliders on biopolymers

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.