Adsorption and encapsulation of melittin on covalently functionalized carbon nanotubes; a molecular dynamics simulation study.

For the first time, molecular dynamics (MD) simulation was used to examine melittin's adsorption and encapsulation on covalently functionalized carbon nanotubes (fCNTs). The CNT wall and terminals were functionalized with carboxy, hydroxyl, and amine functional groups. The findings demonstrated that the melittin would be adsorbed on the fCNT's outer surface when just the CNT terminal is functionalized. On the other hand, melittin is encapsulated inside the nanotube space when the CNTs' walls and terminals are functionalized. Encapsulated melittin has an alpha-helix structure similar to melittin in a water medium. With the use of parameters like root mean square fluctuations (RMSF) and radius of gyration (Rg), the melittin conformational changes were evaluated. According to the findings, the amine functional group significantly alters the melittin's conformation. The wall and terminals fCNTs with hydroxyl and carboxyl could encapsulate melittin inside them with a stable structure. This result will be useful for the design of peptide carriers.