Drs. Beckstein (Arizona State University) and Stokes (NYU) will engage in a collaboration to explore the structural and functional aspects of Zn transport by the secondary transporter YiiP from Shewanella oneidensis. For this collaboration, Dr. Beckstein will use his expertise and computational resources to perform Molecular Dynamics simulations of YiiP in an explicit membrane environment with and without bound ions. Enhanced sampling MD simulations will also be performed to estimate the pKas of key residues involved in transport in YiiP and to generate candidate conformational transitions between multiple conformations of the transporter. All simulations will be guided by the experimental structures and in vitro transport assays performed in the Stokes laboratory. The results from these MD simulations will be used to design mutations in YiiP that will serve to validate conclusions from the computational work and also to stabilize specific conformational states to be used for further structural studies in the Stokes lab.
|Effective start/end date||1/1/19 → 12/31/22|
- HHS: National Institutes of Health (NIH): $456,260.00