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Abutaleb Alinejad, Heidar Raissi & Hassan Hashemzadeh. (2020) Understanding co-loading of doxorubicin and camptothecin on graphene and folic acid-conjugated graphene for targeting drug delivery: classical MD simulation and DFT calculation. Journal of Biomolecular Structure and Dynamics 38:9, pages 2737-2745.
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Designing Zr
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Maryam Zarghami Dehaghani, Farrokh Yousefi, Farzad Seidi, Babak Bagheri, Amin Hamed Mashhadzadeh, Ghasem Naderi, Amin Esmaeili, Otman Abida, Sajjad Habibzadeh, Mohammad Reza Saeb & Maksym Rybachuk. (2021) Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation. Scientific Reports 11:1.
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Maryam Zarghami Dehaghani, Farrokh Yousefi, S. Mohammad Sajadi, Muhammad Tajammal Munir, Otman Abida, Sajjad Habibzadeh, Amin Hamed Mashhadzadeh, Navid Rabiee, Ebrahim Mostafavi & Mohammad Reza Saeb. (2021) Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT). Molecules 26:16, pages 4920.
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Mina Ghiasi, Parisa Shahabi & Claudiu T. Supuran. (2021) Quantum mechanical study on the activation mechanism of human carbonic anhydrase VII cluster model with bis-histamine schiff bases and bis-spinaceamine derivatives. Bioorganic & Medicinal Chemistry 44, pages 116276.
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Wen Li, Shun Cheng, Bin Wang, Zheng Mao, Jianhua Zhang, Youyu Zhang & Qing Huo Liu. (2021) The transport of a charged peptide through carbon nanotubes under an external electric field: a molecular dynamics simulation. RSC Advances 11:38, pages 23589-23596.
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Zohre Hasanzade & Heidar Raissi. (2020) Molecular mechanism for the encapsulation of the doxorubicin in the cucurbit[n]urils cavity and the effects of diameter, protonation on loading and releasing of the anticancer drug:Mixed quantum mechanical/ molecular dynamics simulations. Computer Methods and Programs in Biomedicine 196, pages 105563.
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Behzad Hosseinzadeh, Alireza Salimi Beni, Razieh Eskandari, Marzieh Karami & Morteza Khorram. (2020) Interaction of propylthiouracil, an anti-thyroid drug with boron nitride nanotube: a DFT study. Adsorption 26:8, pages 1385-1396.
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