Project Title: The Biological Applications of Nanoparticle As Drug Carriers



Rozita Laghaei, Research Scientist


Modern drug delivery technologies have been shown to be much more effective than traditional methods in different areas; one of them being the rate of the drug administration inside living tissues. It is known that while the traditional method has a short life-time within the therapeutic range and may sometimes contain a toxic range of drug, the modern drug delivery technique has a long life-time within the therapeutic range without crossing into the toxic area.
Recently, smart materials have been the focus of many experimental studies because of their unique properties: under external stimuli such as pH, temperature, stress, etc. one or more of their properties change significantly. Hairy materials which are formed by polymer chains grafted from one end to a flat or a curved surface are considered as smart material and have successfully been applied as drug carriers. Another example is using polymer-gated reservoirs built of thermally responsive polymer brushes. By increasing the temperature, the brush height decreases allowing the loading process to begin and then by lowering the temperature, the brush height increases and prevents the drugs from being released. The kinetics of the drug release can be controlled via the polymer chain length, the grafting density, and the pore size. 
Coarse-grained computer simulations can be applied to study the structure and dynamics of responsive materials. We can apply a coarse-grained model to explore the loading and releasing of drug molecules and also study the role of the interaction potential strength between the drug molecules and the polymer chains, the grafting density, the polymer chain length, the nanoparticle size, etc.


Desired Major

Chemistry and Physics



Learning Focus

Students will learn the basics of  molecular dynamics simulations. They will learn to use LAMMPS and VMD software packages, how to make initial structure for the simulations and how to run their simulation jobs on a cluster, and analyze the simulation results. In collaboration with Dr. Rob Coalson (Dept. Chemistry, University of Pittsburgh) and Dr. A. E. Eskandari (Department of Computational and Systems Biology, University of Pittsburgh) they will study the morphology of polymer brushes in different geometries under the influence of various parameters such as temperature, grafting density, polymer chain length, nanoparticle size.

Desired Results

Students will learn to use coarse-grained molecular dynamics simulations to obtain the particles’ trajectories and use different analysis codes that we have developed to compute the polymer brush structure (eg density profile), brush height, concentration of additive particles in solution phase etc. They can then study the effects of grafting density, temperature, chain length on these properties.



The student in this position will receive an hourly wage.


To apply, please submit a cover letter and resume to Vivian Benton,
The deadline to apply is March 31, 2020.