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. - Zohre Hasanzade; Heidar Raissi (Comput. Methods Programs Biomed., 2020)

Evaluation the synergistic antitumor effect of methotrexate-camptothecin codelivery prodrug from self-assembly process to acid-catalyzed both drugs release: A comprehensive theoretical study. - Majid Pakdel; Heidar Raissi; Seyede T. Hosseini (J. Comput. Chem., 2020)

Development of the poly(l-histidine) grafted carbon nanotube as a possible smart drug delivery vehicle. - Ahmad Haghi; Heidar Raissi; Hassan Hashemzadeh; Farzaneh Farzad (Comput. Biol. Medicine, 2022)

In silico exploration of disulfide derivatives of Ferula foetida oleo-gum (Covexir®) as promising therapeutics against SARS-CoV-2. - Hassan Hashemzadeh; Milad Iranshahy; Mehrdad Iranshahi; Heidar Raissi (Comput. Biol. Medicine, 2022)