| 81 | Understanding loading, diffusion and releasing of Doxorubicin and Paclitaxel dual delivery in graphene and graphene oxide carriers as highly efficient drug delivery systems | _ | Applied Surface Science | 2019 |
| 82 | Molecular Insight into Adsorption Affinities of Carmustine Drug on Boron and Nitrogen Doped Functionalized Single-walled Carbon Nanotubes Using Density Functional Theory Including Dispersion Correction Calculations and Molecular Dynamics Simulation | خرم پور | Journal of Biomolecular Structure and Dynamics | 2019 |
| 83 | Molecular dynamics simulation study of Glycine tip-functionalisation of single-walled carbon nanotubes as emerging nanovectors for the delivery of anticancer drugs | Mahnaz Shahabi | MOLECULAR SIMULATION | 2019 |
| 84 | Assessment of dynamical properties of mercaptopurine on the peptide-based metal–organic framework in response to experience of external electrical fields: a molecular dynamics simulation | _ | Journal of Molecular Modeling | 2019 |
| 85 | Loading and release of anticancer drug from phosphorene as a template material with high efficient carrier: From vacuum to cell membrane | _ | Journal of Molecular Liquids | 2019 |
| 86 | Enhance the efficiency of 5-fluorouracil targeted delivery by using a prodrug approach as a novel strategy for prolonged circulation time and improved permeation | _ | International Journal of Pharmaceutics | 2019 |
| 87 | A density functional theory-based analysis of the structural, topological and electronic properties of Gemcitabine drug adsorption on the pyrrolidine functionalized single-walled carbon nanotube | , | Journal of Biomolecular Structure and Dynamics | 2019 |
| 88 | Theoretical investigation insights into the temperature triggered tegafur anticancer drug release from the surface of graphene oxide nanosheet | _ | Journal of Biomolecular Structure and Dynamics | 2019 |
| 89 | Predicting doxorubicin drug delivery by singlewalled carbon nanotube through cell membrane in the absence and presence of nicotine molecules: a molecular dynamics simulation study | _ | Journal of Biomolecular Structure and Dynamics | 2019 |
| 90 | Carbon and boron nanotubes as a template material for adsorption of 6-Thioguanine chemotherapeutic: a molecular dynamics and density functional approach | _ | Journal of Biomolecular Structure and Dynamics | 2019 |
| 91 | Density functional theory study towards investigating the adsorption properties of the γ-Fe2O3 nanoparticles as a nanocarrier for delivery of Flutamide anticancer drug | ,, | Adsorption | 2019 |
| 92 | Understanding the role of hydrogen bonds in destruction of DNA by screening interactions of Flutamide anticancer drug with nucleotides bases: DFT perspective, MD simulation and free energy calculation | , | Adsorption | 2019 |
| 93 | Adsorption of Ampyra anticancer drug on the graphene and functionalized graphene as template materials with high efficient carrier | Ali Arab,Najme Dastani, | Adsorption | 2019 |
| 94 | The effects of electrolyte on the capacitive behavior of nanostructured molybdenum oxides | Hossein Farsi,Shokufeh Moghiminia,Andrew Riley,Zhihai Li | JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY | 2019 |
| 95 | Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes | _ | Journal of Molecular Modeling | 2019 |
| 96 | A combined molecular dynamics simulation and quantum mechanics study on mercaptopurine interaction with the cucurbit 67 urils Analysis of electronic structure | _ | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2018 |
| 97 | Boosting BeONT Reactivity with HCN by Calcium and Magnesium Doping A DFT Investigation of Electronic Structure AIM NMR NQR and NBO Analysis | _ | Journal of Cluster Science | 2018 |
| 98 | Density functional theory calculations and molecular dynamics simulations of the adsorption of ellipticine anticancer drug on graphene oxide surface in aqueous medium as well as under controlled pH conditions | _ | Journal of Molecular Liquids | 2018 |
| 99 | Assessment of the chitosan-functionalized graphene oxide as a carrier for loading Thioguanine an antitumor drug and effect of urea on adsorption process Combination of DFT computational and Molecular Dynamics Simulation Studies | _ | Journal of Biomolecular Structure and Dynamics | 2018 |
| 100 | Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle An alternative theoretical approach based on DFT and MD | Kamel Maedeh,Morsali Ali | Applied Surface Science | 2018 |
