The purpose of this computational study is to measure and evaluate the interaction between Rimantadine drug with different plate-like nanostructures.
The interactions between the diamondoid Rimantadine molecule and nanosheets including graphene, boron-doped graphene (BC3), and aluminum, silicon, phosphorus and gallium doped BC3 have been studied using the B3LYP method with a basis set of 6-31G(d) by Gaussian software 09. A poor energy interaction between the Rimantadine drug molecule and the graphene nanoparticle was observed. The Ead (adsorption energy) and Eg (gap energy) of BC3 and Al-, Si-, P-, Ga-doped BC3 nanosheets with Rimantadine have been calculated. The results show that the Si-doped BC3 nanoparticle is the best sensor for Rimantadine drug.
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Karbakhshzadeh, A. (2022). Computational investigation on interaction between graphene nanostructure BC3 and Rimantadine drug: Possible sensing study of BC3 and its doped derivatives on Rimantadine.. Journal of Chemistry Letters, 3(2), 107-112. doi: 10.22034/jchemlett.2022.352857.1079
MLA
Ayda Karbakhshzadeh. "Computational investigation on interaction between graphene nanostructure BC3 and Rimantadine drug: Possible sensing study of BC3 and its doped derivatives on Rimantadine.". Journal of Chemistry Letters, 3, 2, 2022, 107-112. doi: 10.22034/jchemlett.2022.352857.1079
HARVARD
Karbakhshzadeh, A. (2022). 'Computational investigation on interaction between graphene nanostructure BC3 and Rimantadine drug: Possible sensing study of BC3 and its doped derivatives on Rimantadine.', Journal of Chemistry Letters, 3(2), pp. 107-112. doi: 10.22034/jchemlett.2022.352857.1079
VANCOUVER
Karbakhshzadeh, A. Computational investigation on interaction between graphene nanostructure BC3 and Rimantadine drug: Possible sensing study of BC3 and its doped derivatives on Rimantadine.. Journal of Chemistry Letters, 2022; 3(2): 107-112. doi: 10.22034/jchemlett.2022.352857.1079