The interaction of single walled carbon nanotube (SWCNT) with phospholipids membrane: In point view of solvent effect

Abstract

In this research, we have studied the structural properties of phospholipids, surrounding single-walled carbon nanotube (SWCNT, by using ab-inition and molecular dynamics simulation. Carbon nanotubes (SWCNTs) are very common in medical research and are being highly studied in the fields of biosensing methods for disease treatment and efficient drug delivery and health monitoring. The transportation of SWCNT through the cell membrane widely investigated because of many advantages. Because of the differences among force fields, the energy of a molecule calculated using two different force fields will not be the same. In this study difference in force field illustrated by comparing the energy of calculated by using force fields, MM+, Amber and OPLS. The quantum Mechanics (QM) calculations were carried out with the GAUSSIAN 09 program based on density functional theory (DFT) at B1LYP/6-31G∗ level. In our recent study the electronic structure of open-end of SWCNT and transportation of SWCNT through the phospholipids in skin cell membrane have been discussedfor both vacuum and solvent media.