Molecular dynamics investigation on synthesis of a pH- and temperature-sensitive carbon nanotube loaded with doxorubicin

Based on molecular dynamics simulation technique, the simulation dataset was obtained in two phases, the first phase was the modification of carbon nanotube (CNT) surface with polyacrylic acid (PAA) in combination with N-isopropyl acrylamide (NIP) to obtain the functionalized CNT (FCNT), and the second phase was the use of this FCNT as a potential drug delivery system to load doxorubicin molecules. These data can be analyzed to obtain a clear mechanism of interaction between PAA, NIP, CNT, and DOX.