Novel peptides designed to solubilize carbon nanotubes are modeling using molecular dynamics simulations. The upper picture shows a comparison between simulation and experiment for the nano-1 peptide. The lower picture shows the inter-peptide beta-sheet hydrogen bonding which occurs for the cyclic peptide architecture.
The interaction of nanoparticles with oil/water and lipid membrane interfaces is explored using free energy methods. The upper picture shows competition between nanoparticles and surfactants to adsorb at an oil/water interface, while the lower picture shows C60 in a lipid bilayer membrane.
Methods are developed to divide up a system into separate spatial regions, each of which is modeled at a different level of resolution. Shown is a simulation of polyethylene (blue and red) in hexane solvent (green).
Implicit objects are used to probe the free energy of nano-interfaces. For example, the vesicle-to-bicelle transformation free energy can be evaluated through the use of a cone potential.
The Nielsen Lab owns a 320-cpu AMD Opteron cluster with Myrinet 10G interconnect.