Mohammadreza Aallaei

Molecular dynamics simulation of novel diamino-functionalized hollow mesosilica spheres for adsorption of dyes from synthetic wastewater

Rasool Pelalak, Roozbeh Soltani, Zahra Heidari et al. · Journal of Molecular Liquids · 2020 · 119 citations

Natural Sciences, Chemical Engineering, Chemistry +15

Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica

Rasool Pelalak, Roozbeh Soltani, Zahra Heidari et al. · Scientific Reports · 2021 · 61 citations · Full text

Natural Sciences, Chemical Engineering, Chemistry +13

Synthesis and toxicity assessment of Fe ₃ O ₄ NPs grafted by ∼ NH ₂ -Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation

Rahime Eshaghi Malekshah, Bahareh Fahimirad, Mohammadreza Aallaei et al. · Drug Delivery · 2020 · 39 citations · Full text

Natural Sciences, Materials Science, Oncology +17

Biological evaluation, proposed molecular mechanism through docking and molecular dynamic simulation of derivatives of chitosan

Rahime Eshaghi Malekshah, Farideh Shakeri, Mohammadreza Aallaei et al. · International Journal of Biological Macromolecules · 2020 · 27 citations

Pharmacy, Biochemistry, Medicinal Chemistry +13

Investigation of Cu metal nanoparticles with different morphologies to inhibit SARS-CoV-2 main protease and spike glycoprotein using Molecular Docking and Dynamics Simulation

Mohammadreza Aallaei, Elaheh Molaakbari, Paridokht Mostafavi et al. · Journal of Molecular Structure · 2021 · 22 citations · Full text

Pharmacy, Infectious Diseases, Materials Science +16