A Basic Study of the CNT-Biomolecule Conjugation by Molecular Dynamics Analysis

This study is about the underlying conjugation mechanism between carbon nanotube and biomolecule by molecular dynamics. In order to know about the conjugation mechanism between carbon nanotube and biomolecule, molecular dynamics simulation between carbon nanotube and water molecules was taken first and then molecular dynamics simulation between biomolecules and water molecules was taken. At simulation between carbon nanotube and water molecules, kinetic energy and potential energy became decreased with time and it means that the distance between carbon nanotube and water molecules becomes distant with time by van der Waals force and hydrophobic force. Simulation results between biomolecules and water molecules are also same as the results of carbon nanotube and water molecules simulation. From these two simulations, the conjugation mechanism between carbon nanotube and biomolecules can be predicted. Also, from simulation results between carbon nanotube and biomolecules, the distance between carbon nanotube and biomolecules becames close and it supports previous two simulation results. From these results, we can know that biomolecules enter into the carbon nanotube's cavity because of van der Waals force and hydrophobic force.