Study and Simulation of Nanoparticles Translocation through Cell Membrane

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Barzegar, Mohammad Reza | 2016

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 48622 (08)
University: Sharif University of Technology
Department: Mechanical Engineering
Advisor(s): Nejat Pishkenari, Hossein
Abstract:
In this research, we aim to study and simulate how nanoparticels translocate through cell membrane. For this purpose, at first a gold nanoparticle is selected as the drug carrier. The partial charges of the ligands are calculated using quantum mechanics based on HF technique with 6-31Gd basis set. To have a realistic shape for nano drug, number and arrangement of ligands are determined based on optimization. After all atom simulations and comparison of results such as diffusion coefficient with experiments, a coarse-grained model of these drugs is created and put inside solvent beside a membrane. The cytoplasmic membrane includes more than 60 types of phospholipids like animal membranes. After minimization and performing procedures for controlling temperature and pressure, the ions are added to system and a potential difference is applied to the membrane and translocation of the drug is studied
Keywords:
Molecular Dynamics ; Gold Nanoparticle ; Targeted Druy Delivery ; Coarse Grained Model ; Cell Membrane ; All Atom Simvlation

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