Abstract
In this research, nanoparticle translocation through cell membrane has been studied and simulated. To this end, gold nanoparticles have been selected as the main carrier of the drug and have been functionalized with some selected ligands. The partial charges of the ligands have been calculated using quantum mechanics based on HF technique with 6-31Gd basis set. To achieve the realistic shape of a drug, the number and arrangement of ligands loaded on the gold nanoparticle have been optimized. After determining the properties such as diffusion coefficient and validating the results with experimental data, a MARTINI coarse-grained mapping of the drugs is created. The coarse-grained model of the drug has been placed in a cellular microenvironment containing a solvent. The cytoplasmic membranes investigated in this study consists of more than 60 types phospholipids similar to animal cell membranes. After minimizing the system and performing procedures for controlling temperature and pressure, ions are added to the system and a potential difference is applied to the membrane and translocation of the drug is studied.
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