Molecular Dynamics Simulations of Cellular Uptake of Nanoparticles

Nanotechnology has emerged as a new frontier of multidisciplinary science with roots in biology, chemistry, and engineering. Rapid progress towards the use of engineered particles with diameters of ten nano-meters to one micron has led to significant new advances in medicine and cancer research. One of the specific applications concerns with nanoparticles carrying engineered drugs that target cellular uptake. Computer-aided simulations such as molecular dynamics (MD) simulations have been used as a complementary tool to design these particles with enhanced cellular uptake ability, non-cytotoxicity, and improved payload binding. In this project, we study effects of surface functionalisation of nanoparticles with peptides on cellular uptake mechanisms. The research outcomes of this project will benefit nanomedicine practitioners to reduce the cost of laboratory-scale experimentation and accelerate the commercialization of new drugs with more precise screening, testing and clinical trials.

Supervisor name: 
Dr. Ali Ozel
Supervisor and Deputy email addresses: