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Snapshots of simulations of the carbon nanotubes (CNT) functionalized with PEGylated folic acid (yellow). Doxorubicin (green) and fullerene (light blue) were initially located in the inner cavity of CNT. After 1.5 ns of simulations, doxorubicin molecules are released from CNT at acidic pH but not at neutral pH (reprinted with permission from [217]. Copyright (2018) American Chemical Society).
