Papers in Journals
- 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,Vol. 159,No. 25,pp. 0-0,2019,JCR،Scopus.
- 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,Vol. 188,pp. 647-658,2018,JCR،Scopus.
- 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,Vol. 29,pp. 101-110,2018,JCR،Scopus.
- 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,Vol. 255,pp. 269-278,2018,JCR،Scopus.
- 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,pp. 1-38,2018,ISI،JCR،Scopus.
- 66. Kamel Maedeh,Morsali Ali,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,Applied Surface Science,Vol. 434,pp. 492-503,2018,JCR،Scopus.
- 67. Khorram Rabeeh,Morsali Ali,The computational study of the -Fe2O3 nanoparticle as Carmustine drug delivery system DFT approach,Journal of Biomolecular Structure and Dynamics,Vol. 2,No. 37,pp. 454-464,2018,ISI،JCR،Scopus.
- 68. Mortazavifar Azam,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,Journal of Cluster Science,Vol. 29,No. 1,pp. 93-99,2018,JCR،Scopus.
- 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,Vol. 455,pp. 32-36,2018,JCR،Scopus.
- 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,Vol. 51,pp. 345401-,2018,JCR،Scopus.
- 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,Vol. 268,pp. 326-334,2018,JCR،Scopus.
- 72. Bakhtiari Akbar,Moradnia Heidar,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,Vol. 10,No. 37,pp. 2477-2486,2018,ISI،JCR،Scopus.
- 73. Khorram Rabeeh,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,Structural Chemistry,Vol. 29,pp. 1165-1174,2018,JCR،Scopus.
- 74. Akbari Alireza,Mortazavifar Azam,DFT and MD investigations on the functionalized boron nitride nanotube as an effective drug delivery carrier for Carmustine anticancer drug,Journal of Molecular Liquids,Vol. 276,pp. 577-587,2018,JCR،Scopus.
- 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,Vol. 10,No. 37,pp. 2487-2497,2018,ISI،JCR،Scopus.
- 76. ,,The computational study of the γ-Fe2O3 nanoparticle as Carmustine drug delivery system: DFT approach,Journal of Biomolecular Structure and Dynamics,pp. 0-0,2018,ISI،JCR،Scopus.
- 77. Maasoumeh Jafarpour,Screening of different interactions in oxo-manganese porphyrin dimers containing axial N-donor ligands a theoretical study,RSC Advances,Vol. 8,pp. 9770-9774,2018,ISI،JCR،Scopus.
- 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,Vol. 27,No. 3,pp. 805-817,2017,JCR،Scopus.
- 79. _,The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel a molecular dynamics simulation study,Journal of Molecular Modeling,Vol. 23,No. 8,pp. 222-232,2017,JCR،Scopus.
- 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,Vol. 422,pp. 1030-1041,2017,JCR،Scopus.
Showing 61-80 of 151 items.