Since I joined the nanotechnology group in March, 2004, I have focused on molecular dynamics (MD) simulations of bio/nano systems. My research is in collaboration with
Dr. Viktor Stolc and aims to design a solid state nanopore for rapid sequencing of nucleic acids.

Because experimental ion currents determinations and polymer translocation data are presently limited for solid state nanopores, the structure of the alpha hemolysin protein channel provides a useful intermediate model to identify fundamental functional principles.

A hybrid MD-Nernst Planck model is developed (collaboration with J. T. O'Keeffe and D. Bose) to predict the conductance properties of the alpha hemolysin channel under open conditions and in the presence of translocating nucleic acid polymers. This model may also be used to compute translocation times of nucleic acid polymers under various conditions.

MD simulations are used to explain the channel "slight" anion selectivity and to study the influence of various pore amino acids mutations on the translocation of nucleic acid polymers.

The modelling results of the alpha hemolysin system will be used to identify the key characteristics of the channel structure-function relationship and to design a robust solid state nanopore.

For more information about my background, interests and expertise please visit http://www.nas.nasa.gov/~ioana.