▎ 摘　　要

Molecular dynamics simulations are performed to study the design and optimization of nanocarriers with high drug loading capacity. Functionalized graphene is considered as the nominated high capacity drug carrier and Dox as the drug model. The graphene surface functionalized with hydroxyl (OH), carboxyl (-COOH), methyl (-CH3) and amine (-NH2) groups and their associated properties are investigated. The simulation results are illustrated that G-COON surface absorbs Dox more effectively in comparison to other functionalized graphene surfaces due to the higher binding energy of carboxylic groups and the model drug. The effect of hydrogen bonding, temperature and surface porosity are also evaluated. The results show that binding energy and the solubility parameter are temperature dependent. The simulation results in this present work reveal the underlying mechanisms of Dox loading on neat and functionalized graphene surfaces may be employed to design better graphene-based nanocarriers for the Dox delivery applications. (C) 2017 Elsevier B.V. All rights reserved.