| 61 | 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 |
| 62 | 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 |
| 63 | 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 |
| 64 | 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 |
| 65 | 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 |
| 66 | 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 |
| 67 | The computational study of the -Fe2O3 nanoparticle as Carmustine drug delivery system DFT approach | Khorram Rabeeh,Morsali Ali | Journal of Biomolecular Structure and Dynamics | 2018 |
| 68 | Theoretical Prediction of Adsorption Properties of Carmustine Drug on Various Sites of the Outer Surface of the Single-Walled Boron Nitride Nanotube and Investigation of Urea Effect on Drug Delivery by DFT and MD | Mortazavifar Azam | Journal of Cluster Science | 2018 |
| 69 | Comprehensive theoretical prediction of the dynamics and stability properties of Tegafur pharmaceutical agent on the Graphene based nanostructures in aqueous environment | _ | Applied Surface Science | 2018 |
| 70 | Covalent organic framework as smart and high efficient carrier for anticancer drug delivery a DFT calculations and molecular dynamics simulation study | _ | Journal of Physics D: Applied Physics | 2018 |
| 71 | Assessment of solvent effects on the inclusion behavior of pyrazinamide drug into cyclic peptide based nanotubes as novel drug delivery vehicles | _ | Journal of Molecular Liquids | 2018 |
| 72 | 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 | Bakhtiari Akbar,Moradnia Heidar | Journal of Biomolecular Structure and Dynamics | 2018 |
| 73 | Analysis of the structures energetics and vibrational frequencies for the hydrogen-bonded interaction of nucleic acid bases with Carmustine pharmaceutical agent a detailed computational approach | Khorram Rabeeh | Structural Chemistry | 2018 |
| 74 | DFT and MD investigations on the functionalized boron nitride nanotube as an effective drug delivery carrier for Carmustine anticancer drug | Akbari Alireza,Mortazavifar Azam | Journal of Molecular Liquids | 2018 |
| 75 | 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 |
| 76 | The computational study of the γ-Fe2O3 nanoparticle as Carmustine drug delivery system: DFT approach | , | Journal of Biomolecular Structure and Dynamics | 2018 |
| 77 | Screening of different interactions in oxo-manganese porphyrin dimers containing axial N-donor ligands a theoretical study | Maasoumeh Jafarpour | RSC Advances | 2018 |
| 78 | DFT Calculations and Molecular Dynamics Simulation Study on the Adsorption of 5-Fluorouracil Anticancer Drug on Graphene Oxide Nanosheet as a Drug Delivery Vehicle | _ | Journal of Inorganic and Organometallic Polymers and Materials | 2017 |
| 79 | The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel a molecular dynamics simulation study | _ | Journal of Molecular Modeling | 2017 |
| 80 | Solvent/co-solvent effects on the electronic properties and adsorption mechanism of anticancer drug Thioguanine on Graphene oxide surface as a nanocarrier Density functional theory investigation and a molecular dynamics | _ | Applied Surface Science | 2017 |