Computational Biophysics & Nanoscience Lab.

The structure, dynamics, and other physical properties of biomolecules, nanoparticles, polymers, and membranes are investigated using all-atom and coarse-grained molecular dynamics simulations for applications in drug delivery, biosensing, plastic recycling and energy.

1. Protein corona: effects on the efficiency of drug transporters 

2. PEGylated particles interacting with lipid membranes

2.1 Dendrimer : conformation, internal structure, and cytotoxicity

2.2 Single-walled carbon nanotube : cytotoxicity and mushroom-brush transition 

3. Biomolecules interacting with polymers and lipid membranes

3.1 Antimicrobial peptides: aggregation & toxicity              3.2 Assembly of PEGylated coiled-coil peptides

3.3 Others (siRNA, human serum albumin, lung-surfactant peptide, thermosensitive polypeptide) 

4. Self-assembly of liposomes, bicelles, and micelles: effect of PEGylation on the phase behavior

5. Imidazolium-based ionic liquids interacting with gramicidin A and lipid membranes 

6. Layer-by-layer films of hyaluronic acids and poly-L-lysines: effects of pH, salt, and molecular weight 

7. Free energy calculation                                                     8. Force-field parameterization