期刊
JOURNAL OF CLUSTER SCIENCE
卷 29, 期 1, 页码 93-99出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s10876-017-1309-7
关键词
Boron nitride nanotube; Carmustine drug molecule; Drug delivery system; Density functional theory; Molecular dynamics simulation
In this work, the adsorption behavior of Carmustine (BCNU) drug over the (6,0) zigzag single-wall boron nitride nanotube (SWBNNT) is studied by means of density functional theory calculations and molecular dynamics simulations (MD). The calculated adsorption energies proved that the adsorption of BCNU molecule on SWBNNT is a physisorption process. The natural bond orbital calculations demonstrated that existence of a charge transfer from the SWBNNT to the BCNU molecule. Moreover, quantum theory of atoms in molecules showed that the hydrogen bonds and electrostatic interactions are two major factors contributed to the overall stabilities of the complexes. Furthermore, interaction of BCNU with the surface of single wall BNNT at 310 K and 1 bar in the present of water and different concentration of Urea molecules has been studied by MD simulation. The MD results confirm that the highest number of hydrogen bond and the lowest value of Lennard-Jones (L-J) energy between nanotube and drug exist in the simulation system with concentration of 1 mol L-1 Urea.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据