In collaboration with experimentalists, we study how ligands influence the bioactivity and solvability of colloidal nanoparticles (NP). We model by molecular dynamics simulations the surface properties of small gold NPs with different types of ligands and correlate these results with the experimental observations. We show that the biological and physical activities of these NPs can be controlled by the solvent accessible surface area of the ligands, solvent residence times, dipole moment orientations, and other atomistic features of the NP surfaces. Our integrated studies provide a clear evidence that atomistic simulations are becoming a practical tool in designing and optimizing of active nanoscale systems.

Colloidal nanoparticles with ligand-tunable bioactivity and solvability

247th National Meeting (2014)

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