Mechanisms of action of corrosion inhibitors
Corrosion inhibitors are small organic molecules that are injected in oil-and-gas pipelines in parts-per-million concentrations to inhibit internal corrosion. We are interested in understanding the mode of action of these molecules via molecular simulations. We are performing coarse-grained and fully atomistic simulations to study the nature of adsorption, aggregation and self-assembly of these molecules at the metal-water interfaces.
Behavior of water in confined spaces
Water in confined spaces is believed to play an important role in many biological processes, such as protein folding, formation of lipid bilayers, protein-ligand binding etc. Furthermore, water-mediated interactions are expected to affect rheology of particle suspensions. We are studying how different surface morphologies and chemistry affect the thermodynamics of confined water.
Protein-protein interactions and protein-ligand binding
Protein-protein interactions are central to many cellular processes, such as signal transduction, immune response and apoptosis. There are over 105 known proteins that dimerize or oligomerize for biological function. Aberrant protein-protein interactions are associated with numerous diseases, such as diabetes, obesity, autoimmune diseases and even cancer. Hence, the ability to modulate protein-protein interactions will help towards finding novel treatments of these diseases. We are employing molecular simulations to understand the nature of these interactions and are searching for small molecules capable of inhibiting these interactions.
Lipid bilayers and their interactions with nanoparticles
Cell membranes comprise of lipid bilayers. Lipid bilayers maintain the integrity of cells and regulate transport of material in and out of the cells. We are studying phase behavior of lipid bilayers as a function of their composition and temperature. We are also interested in examining how nanoparticles of different chemistries affect the phase behavior of these bilayers.