Molecular dynamics simulation; computational biophysics; statistical thermodynamics; lipid membrane modeling; protein-lipid interactions
We use molecular dynamics (MD) simulations to study physical phenomena of biological processes at the cellular membrane interface. MD simulations allow us to model the behavior of biomolecules and their patterns of interaction to understand fundamental mechanisms of disease. Molecular level understanding of lipid-lipid and lipid-protein dynamics is essential to inspire novel disease therapeutic and diagnostic techniques. This is particularly relevant for diseases in which drug-resistance is developed, such as cancer and chronic conditions. The main focus of our research is to characterize lipid-lipid and lipid-protein interactions that are relevant for lipid regulation and cell signaling processes in cancer and liver disease. We use advanced simulation and dimensionality reduction techniques to extract meaningful conclusions from simulation trajectories that contain large amount of structural and temporal data. Collaborations with experimental groups, local and overseas, enrich our research and training environment. Some of our shorter studies focus on understanding the binding and function of small biomolecules with antibacterial properties on membranes.