The effects of an explicit water environment on the interaction of a single wall carbon nanotube with amino acids: A theoretical study

► Interaction between carbon nanotube and amino acids in vacuum and water. ► Changes in bond distances directly related to the amino acids hydrophobicities. ► Greater changes in binding energies for non-polar amino acids. ► Zwitterionic forms more bonded in water. ► Molecular dynamics density functional theory calculations with explicit solvent molecules.